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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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/seq3_af-92535977/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 74 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 74 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: 375 n_atoms_counter: 375 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 74.000000 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.399177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.399177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.399177 (E_RNA) where: Base-Base interactions energy: -466.159 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -225.803490 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -806.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.727084 (E_RNA) where: Base-Base interactions energy: -568.426 where: short stacking energy: -211.962 Base-Backbone interact. energy: -0.975 local terms energy: -237.326174 where: bonds (distance) C4'-P energy: -49.812 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -773.639680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.639680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.639680 (E_RNA) where: Base-Base interactions energy: -538.853 where: short stacking energy: -214.378 Base-Backbone interact. energy: 0.950 local terms energy: -235.736719 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_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: -719.515006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.515006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.515006 (E_RNA) where: Base-Base interactions energy: -499.978 where: short stacking energy: -200.239 Base-Backbone interact. energy: -0.764 local terms energy: -218.772911 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -718.135751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.135751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.135751 (E_RNA) where: Base-Base interactions energy: -495.229 where: short stacking energy: -205.693 Base-Backbone interact. energy: -1.788 local terms energy: -221.118821 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_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: -724.811819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.811819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.811819 (E_RNA) where: Base-Base interactions energy: -510.192 where: short stacking energy: -174.737 Base-Backbone interact. energy: -1.839 local terms energy: -212.780938 where: bonds (distance) C4'-P energy: -50.483 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.000 (S_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: -712.373653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.373653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.373653 (E_RNA) where: Base-Base interactions energy: -480.411 where: short stacking energy: -181.368 Base-Backbone interact. energy: -5.909 local terms energy: -226.052893 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -29.733 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.000 (S_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: -698.902444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.902444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.902444 (E_RNA) where: Base-Base interactions energy: -470.782 where: short stacking energy: -184.078 Base-Backbone interact. energy: -5.847 local terms energy: -222.273773 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -59.741 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.523177 (E_RNA) where: Base-Base interactions energy: -467.818 where: short stacking energy: -182.084 Base-Backbone interact. energy: -6.436 local terms energy: -224.268713 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -60.084 flat angles C4'-P-C4' energy: -47.201 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -711.814542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.814542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.814542 (E_RNA) where: Base-Base interactions energy: -480.343 where: short stacking energy: -183.107 Base-Backbone interact. energy: -5.730 local terms energy: -225.741430 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -48.519 flat angles P-C4'-P energy: -29.374 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -707.005234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.005234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.005234 (E_RNA) where: Base-Base interactions energy: -466.987 where: short stacking energy: -182.305 Base-Backbone interact. energy: -6.024 local terms energy: -233.994411 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -842.919007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.919007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.919007 (E_RNA) where: Base-Base interactions energy: -607.480 where: short stacking energy: -240.602 Base-Backbone interact. energy: -0.921 local terms energy: -234.517996 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -797.880725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.880725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.880725 (E_RNA) where: Base-Base interactions energy: -570.509 where: short stacking energy: -233.221 Base-Backbone interact. energy: -0.176 local terms energy: -227.196494 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -52.462 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -53.686 Dist. restrs. and SS energy: 0.000 (S_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: -722.620091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.620091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.620091 (E_RNA) where: Base-Base interactions energy: -493.549 where: short stacking energy: -212.932 Base-Backbone interact. energy: -1.123 local terms energy: -227.948337 where: bonds (distance) C4'-P energy: -47.557 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -53.498 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -725.557130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.557130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.557130 (E_RNA) where: Base-Base interactions energy: -482.336 where: short stacking energy: -208.855 Base-Backbone interact. energy: 0.726 local terms energy: -243.947518 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -57.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -717.894624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.894624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.894624 (E_RNA) where: Base-Base interactions energy: -490.833 where: short stacking energy: -211.427 Base-Backbone interact. energy: 0.782 local terms energy: -227.843504 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -57.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -682.478877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.478877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.478877 (E_RNA) where: Base-Base interactions energy: -480.229 where: short stacking energy: -195.199 Base-Backbone interact. energy: -0.205 local terms energy: -202.044365 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -49.528 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -619.778467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.778467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.778467 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -190.043 Base-Backbone interact. energy: -0.014 local terms energy: -195.247383 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -611.342029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.342029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.342029 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -180.717 Base-Backbone interact. energy: 2.070 local terms energy: -209.682405 where: bonds (distance) C4'-P energy: -38.690 bonds (distance) P-C4' energy: -47.443 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -567.695516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.695516 (E_RNA) where: Base-Base interactions energy: -404.650 where: short stacking energy: -185.686 Base-Backbone interact. energy: 0.582 local terms energy: -163.626916 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -533.156964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.156964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.156964 (E_RNA) where: Base-Base interactions energy: -373.628 where: short stacking energy: -158.945 Base-Backbone interact. energy: 0.499 local terms energy: -160.027900 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -847.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.598178 (E_RNA) where: Base-Base interactions energy: -611.280 where: short stacking energy: -238.861 Base-Backbone interact. energy: -0.040 local terms energy: -236.278427 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -58.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -793.043855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.043855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.043855 (E_RNA) where: Base-Base interactions energy: -568.345 where: short stacking energy: -234.152 Base-Backbone interact. energy: -1.194 local terms energy: -223.504171 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -60.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -772.191711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.191711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.191711 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -233.215 Base-Backbone interact. energy: 1.934 local terms energy: -242.744481 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -42.199 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.000 (S_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: 4 Temperature: 1.050000 Total energy: -721.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.667127 (E_RNA) where: Base-Base interactions energy: -502.885 where: short stacking energy: -213.730 Base-Backbone interact. energy: 1.671 local terms energy: -220.452749 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -47.497 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -55.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -725.437413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.437413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.437413 (E_RNA) where: Base-Base interactions energy: -498.807 where: short stacking energy: -216.532 Base-Backbone interact. energy: -1.925 local terms energy: -224.705573 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -673.689442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.689442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.689442 (E_RNA) where: Base-Base interactions energy: -456.797 where: short stacking energy: -199.175 Base-Backbone interact. energy: -1.331 local terms energy: -215.561431 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -56.561 Dist. restrs. and SS energy: 0.000 (S_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: 4 Temperature: 1.200000 Total energy: -653.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.694726 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -209.154 Base-Backbone interact. energy: -0.109 local terms energy: -218.465390 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -50.386 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -52.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -582.358870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.358870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.358870 (E_RNA) where: Base-Base interactions energy: -365.928 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.537 local terms energy: -215.893515 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -556.468063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.468063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.468063 (E_RNA) where: Base-Base interactions energy: -382.440 where: short stacking energy: -171.772 Base-Backbone interact. energy: 0.723 local terms energy: -174.751145 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -512.150190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.150190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150190 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -146.734 Base-Backbone interact. energy: -4.066 local terms energy: -157.740755 where: bonds (distance) C4'-P energy: -37.293 bonds (distance) P-C4' energy: -36.731 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -851.414310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.414310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.414310 (E_RNA) where: Base-Base interactions energy: -600.491 where: short stacking energy: -230.862 Base-Backbone interact. energy: -1.542 local terms energy: -249.380952 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -59.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -778.845289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.845289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.845289 (E_RNA) where: Base-Base interactions energy: -525.254 where: short stacking energy: -243.378 Base-Backbone interact. energy: 0.301 local terms energy: -253.892648 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -768.746210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.746210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.746210 (E_RNA) where: Base-Base interactions energy: -540.364 where: short stacking energy: -233.198 Base-Backbone interact. energy: 2.703 local terms energy: -231.085280 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -58.022 Dist. restrs. and SS energy: 0.000 (S_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: 5 Temperature: 1.050000 Total energy: -750.980022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.980022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.980022 (E_RNA) where: Base-Base interactions energy: -513.386 where: short stacking energy: -230.307 Base-Backbone interact. energy: -0.477 local terms energy: -237.116595 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -49.715 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -60.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -716.378794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.378794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378794 (E_RNA) where: Base-Base interactions energy: -500.110 where: short stacking energy: -212.225 Base-Backbone interact. energy: -0.583 local terms energy: -215.685270 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -57.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -714.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.831234 (E_RNA) where: Base-Base interactions energy: -483.746 where: short stacking energy: -217.396 Base-Backbone interact. energy: -1.169 local terms energy: -229.916699 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -57.460 Dist. restrs. and SS energy: 0.000 (S_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: -632.756946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.756946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.756946 (E_RNA) where: Base-Base interactions energy: -437.610 where: short stacking energy: -201.803 Base-Backbone interact. energy: -0.897 local terms energy: -194.249766 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -43.966 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -632.050157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.050157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.050157 (E_RNA) where: Base-Base interactions energy: -427.648 where: short stacking energy: -197.137 Base-Backbone interact. energy: -1.093 local terms energy: -203.308973 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -546.877662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.877662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.877662 (E_RNA) where: Base-Base interactions energy: -380.374 where: short stacking energy: -162.650 Base-Backbone interact. energy: -1.431 local terms energy: -165.072436 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -32.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -384.031313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.031313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.031313 (E_RNA) where: Base-Base interactions energy: -211.414 where: short stacking energy: -109.278 Base-Backbone interact. energy: 0.250 local terms energy: -172.866907 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -51.168 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -13.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -837.926931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.926931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.926931 (E_RNA) where: Base-Base interactions energy: -600.839 where: short stacking energy: -235.684 Base-Backbone interact. energy: 1.582 local terms energy: -238.669588 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -790.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.306516 (E_RNA) where: Base-Base interactions energy: -551.814 where: short stacking energy: -227.271 Base-Backbone interact. energy: -1.005 local terms energy: -237.487333 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.000 (S_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: 6 Temperature: 1.000000 Total energy: -793.813973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.813973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.813973 (E_RNA) where: Base-Base interactions energy: -565.790 where: short stacking energy: -237.870 Base-Backbone interact. energy: -0.324 local terms energy: -227.699327 where: bonds (distance) C4'-P energy: -35.015 bonds (distance) P-C4' energy: -42.200 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -757.685569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.685569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.685569 (E_RNA) where: Base-Base interactions energy: -527.823 where: short stacking energy: -229.227 Base-Backbone interact. energy: -1.118 local terms energy: -228.744586 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -59.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -729.219556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.219556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.219556 (E_RNA) where: Base-Base interactions energy: -490.332 where: short stacking energy: -202.364 Base-Backbone interact. energy: 0.571 local terms energy: -239.458594 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -51.137 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -59.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -666.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.425492 (E_RNA) where: Base-Base interactions energy: -466.399 where: short stacking energy: -206.712 Base-Backbone interact. energy: -1.238 local terms energy: -198.788774 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -620.351441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.351441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.351441 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -188.330 Base-Backbone interact. energy: 0.199 local terms energy: -192.597224 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -38.010 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -600.482718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.482718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.482718 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -171.325 Base-Backbone interact. energy: -1.210 local terms energy: -198.175777 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -531.755535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.755535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.755535 (E_RNA) where: Base-Base interactions energy: -351.558 where: short stacking energy: -140.370 Base-Backbone interact. energy: -1.368 local terms energy: -178.829506 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -235.725042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.725042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.725042 (E_RNA) where: Base-Base interactions energy: -97.386 where: short stacking energy: -64.691 Base-Backbone interact. energy: -1.405 local terms energy: -136.933451 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -50.417 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: 6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -851.965864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.965864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.965864 (E_RNA) where: Base-Base interactions energy: -611.531 where: short stacking energy: -230.960 Base-Backbone interact. energy: -2.092 local terms energy: -238.342312 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -52.634 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -795.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.571744 (E_RNA) where: Base-Base interactions energy: -543.126 where: short stacking energy: -233.898 Base-Backbone interact. energy: -1.254 local terms energy: -251.191578 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -54.202 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -62.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -764.242397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.242397 (E_RNA) where: Base-Base interactions energy: -514.743 where: short stacking energy: -228.883 Base-Backbone interact. energy: 0.373 local terms energy: -249.872734 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -55.708 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -759.044815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.044815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.044815 (E_RNA) where: Base-Base interactions energy: -515.016 where: short stacking energy: -230.140 Base-Backbone interact. energy: -1.503 local terms energy: -242.525295 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -733.930565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.930565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.930565 (E_RNA) where: Base-Base interactions energy: -505.532 where: short stacking energy: -224.219 Base-Backbone interact. energy: -2.115 local terms energy: -226.283842 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -700.094703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.094703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.094703 (E_RNA) where: Base-Base interactions energy: -463.301 where: short stacking energy: -219.072 Base-Backbone interact. energy: -0.591 local terms energy: -236.202557 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -602.326746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.326746 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -188.617 Base-Backbone interact. energy: -0.933 local terms energy: -174.606227 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_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: 7 Temperature: 1.250000 Total energy: -599.109390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109390 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -168.027 Base-Backbone interact. energy: -1.146 local terms energy: -199.401679 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -521.269117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.269117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.269117 (E_RNA) where: Base-Base interactions energy: -344.627 where: short stacking energy: -141.395 Base-Backbone interact. energy: -0.939 local terms energy: -175.703961 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -45.458 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -217.911208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.911208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.911208 (E_RNA) where: Base-Base interactions energy: -73.381 where: short stacking energy: -65.302 Base-Backbone interact. energy: 0.748 local terms energy: -145.277820 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -39.760 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -4.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -853.176385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.176385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.176385 (E_RNA) where: Base-Base interactions energy: -605.297 where: short stacking energy: -224.917 Base-Backbone interact. energy: -1.419 local terms energy: -246.459754 where: bonds (distance) C4'-P energy: -46.997 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -38.695 tors. eta vs tors. theta energy: -61.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -784.798436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.798436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.798436 (E_RNA) where: Base-Base interactions energy: -552.651 where: short stacking energy: -224.530 Base-Backbone interact. energy: -1.201 local terms energy: -230.946846 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -55.319 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -59.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -763.750728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.750728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.750728 (E_RNA) where: Base-Base interactions energy: -518.521 where: short stacking energy: -233.153 Base-Backbone interact. energy: -0.107 local terms energy: -245.122907 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -736.818343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.818343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.818343 (E_RNA) where: Base-Base interactions energy: -489.229 where: short stacking energy: -222.493 Base-Backbone interact. energy: 0.172 local terms energy: -247.761075 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -44.405 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -706.821012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.821012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.821012 (E_RNA) where: Base-Base interactions energy: -489.094 where: short stacking energy: -199.839 Base-Backbone interact. energy: -1.728 local terms energy: -215.998689 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -598.468719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.468719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.468719 (E_RNA) where: Base-Base interactions energy: -403.308 where: short stacking energy: -176.959 Base-Backbone interact. energy: -0.280 local terms energy: -194.881609 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -36.803 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -31.948 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.000 (S_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: -626.677789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.677789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.677789 (E_RNA) where: Base-Base interactions energy: -412.404 where: short stacking energy: -174.221 Base-Backbone interact. energy: -2.271 local terms energy: -212.002981 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -48.266 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -569.083608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.083608 (E_RNA) where: Base-Base interactions energy: -386.810 where: short stacking energy: -172.471 Base-Backbone interact. energy: 0.933 local terms energy: -183.206555 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -37.044 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -446.142550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.142550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.142550 (E_RNA) where: Base-Base interactions energy: -280.623 where: short stacking energy: -126.180 Base-Backbone interact. energy: -1.301 local terms energy: -164.218126 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -53.725 flat angles C4'-P-C4' energy: -40.268 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -195.377957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.377957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.377957 (E_RNA) where: Base-Base interactions energy: -77.452 where: short stacking energy: -51.489 Base-Backbone interact. energy: 0.420 local terms energy: -118.346575 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: 18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -845.995497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.995497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.995497 (E_RNA) where: Base-Base interactions energy: -615.508 where: short stacking energy: -225.423 Base-Backbone interact. energy: -2.066 local terms energy: -228.420764 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -53.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -773.068140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.068140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.068140 (E_RNA) where: Base-Base interactions energy: -520.447 where: short stacking energy: -236.163 Base-Backbone interact. energy: -0.859 local terms energy: -251.762745 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -765.960696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.960696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.960696 (E_RNA) where: Base-Base interactions energy: -537.986 where: short stacking energy: -234.408 Base-Backbone interact. energy: 3.169 local terms energy: -231.144160 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 0.000 (S_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: -764.748038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.748038 (E_RNA) where: Base-Base interactions energy: -526.652 where: short stacking energy: -208.803 Base-Backbone interact. energy: -1.322 local terms energy: -236.774076 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -56.496 flat angles P-C4'-P energy: -28.714 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -712.124585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.124585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.124585 (E_RNA) where: Base-Base interactions energy: -488.024 where: short stacking energy: -207.209 Base-Backbone interact. energy: 1.004 local terms energy: -225.104896 where: bonds (distance) C4'-P energy: -36.776 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -53.414 Dist. restrs. and SS energy: 0.000 (S_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: 9 Temperature: 1.150000 Total energy: -670.291895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.291895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.291895 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -191.054 Base-Backbone interact. energy: -0.516 local terms energy: -225.833634 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -575.101756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101756 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -185.938 Base-Backbone interact. energy: 1.098 local terms energy: -191.016205 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -553.899107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.899107 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -164.149 Base-Backbone interact. energy: -1.489 local terms energy: -185.473762 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -429.308533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.308533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.308533 (E_RNA) where: Base-Base interactions energy: -269.405 where: short stacking energy: -135.797 Base-Backbone interact. energy: 1.645 local terms energy: -161.549329 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -237.016702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.016702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.016702 (E_RNA) where: Base-Base interactions energy: -85.631 where: short stacking energy: -78.523 Base-Backbone interact. energy: -2.497 local terms energy: -148.889013 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -14.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -856.045469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.045469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.045469 (E_RNA) where: Base-Base interactions energy: -600.669 where: short stacking energy: -234.623 Base-Backbone interact. energy: -2.609 local terms energy: -252.767731 where: bonds (distance) C4'-P energy: -50.515 bonds (distance) P-C4' energy: -53.517 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -64.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -757.276272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.276272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.276272 (E_RNA) where: Base-Base interactions energy: -509.977 where: short stacking energy: -221.402 Base-Backbone interact. energy: -0.716 local terms energy: -246.583029 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -53.486 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -64.749 Dist. restrs. and SS energy: 0.000 (S_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: 10 Temperature: 1.000000 Total energy: -771.288241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.288241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.288241 (E_RNA) where: Base-Base interactions energy: -531.529 where: short stacking energy: -233.337 Base-Backbone interact. energy: -0.219 local terms energy: -239.540307 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -51.333 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -60.592 Dist. restrs. and SS energy: 0.000 (S_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: 10 Temperature: 1.050000 Total energy: -745.081760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.081760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.081760 (E_RNA) where: Base-Base interactions energy: -505.132 where: short stacking energy: -230.922 Base-Backbone interact. energy: -0.776 local terms energy: -239.173948 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -54.072 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_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: 10 Temperature: 1.100000 Total energy: -702.951205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.951205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.951205 (E_RNA) where: Base-Base interactions energy: -489.411 where: short stacking energy: -211.726 Base-Backbone interact. energy: 1.867 local terms energy: -215.407217 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -56.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -669.704633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.704633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.704633 (E_RNA) where: Base-Base interactions energy: -464.136 where: short stacking energy: -190.871 Base-Backbone interact. energy: 0.747 local terms energy: -206.315762 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -51.662 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -600.729511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.729511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729511 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -162.348 Base-Backbone interact. energy: -1.786 local terms energy: -185.186660 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -612.229965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.229965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229965 (E_RNA) where: Base-Base interactions energy: -429.061 where: short stacking energy: -184.261 Base-Backbone interact. energy: -0.496 local terms energy: -182.673456 where: bonds (distance) C4'-P energy: -30.443 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -396.086038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.086038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.086038 (E_RNA) where: Base-Base interactions energy: -237.714 where: short stacking energy: -107.732 Base-Backbone interact. energy: -1.046 local terms energy: -157.326830 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -214.273457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.273457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.273457 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -64.901 Base-Backbone interact. energy: -0.350 local terms energy: -117.406936 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: 8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -852.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.313552 (E_RNA) where: Base-Base interactions energy: -602.922 where: short stacking energy: -216.685 Base-Backbone interact. energy: -0.870 local terms energy: -248.521308 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -51.374 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -61.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -772.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.364221 (E_RNA) where: Base-Base interactions energy: -532.488 where: short stacking energy: -231.844 Base-Backbone interact. energy: -1.538 local terms energy: -238.338250 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -29.739 tors. eta vs tors. theta energy: -64.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -746.117340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.117340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.117340 (E_RNA) where: Base-Base interactions energy: -516.321 where: short stacking energy: -235.872 Base-Backbone interact. energy: -0.822 local terms energy: -228.973760 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.000 (S_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: 11 Temperature: 1.050000 Total energy: -720.525218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.525218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.525218 (E_RNA) where: Base-Base interactions energy: -487.048 where: short stacking energy: -215.686 Base-Backbone interact. energy: -0.861 local terms energy: -232.615950 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -47.376 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_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: 11 Temperature: 1.100000 Total energy: -695.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.106951 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -208.294 Base-Backbone interact. energy: -1.478 local terms energy: -215.565259 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -671.172374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.172374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.172374 (E_RNA) where: Base-Base interactions energy: -456.525 where: short stacking energy: -194.703 Base-Backbone interact. energy: -0.977 local terms energy: -213.670671 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -628.725074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.725074 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -180.119 Base-Backbone interact. energy: -2.018 local terms energy: -220.166791 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -37.122 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -582.137600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.137600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137600 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -170.268 Base-Backbone interact. energy: 0.859 local terms energy: -176.853455 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -451.986960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.986960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986960 (E_RNA) where: Base-Base interactions energy: -285.060 where: short stacking energy: -120.583 Base-Backbone interact. energy: -0.900 local terms energy: -166.026752 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -236.758854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.758854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.758854 (E_RNA) where: Base-Base interactions energy: -95.474 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.457 local terms energy: -140.828045 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -835.572601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.572601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.572601 (E_RNA) where: Base-Base interactions energy: -585.373 where: short stacking energy: -230.789 Base-Backbone interact. energy: -1.910 local terms energy: -248.289947 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -48.476 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -40.956 tors. eta vs tors. theta energy: -63.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -786.384558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.384558 (E_RNA) where: Base-Base interactions energy: -528.780 where: short stacking energy: -231.180 Base-Backbone interact. energy: -1.936 local terms energy: -255.668205 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: 0.000 (S_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: 12 Temperature: 1.000000 Total energy: -718.889869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.889869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.889869 (E_RNA) where: Base-Base interactions energy: -486.887 where: short stacking energy: -208.603 Base-Backbone interact. energy: -0.926 local terms energy: -231.076879 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -54.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -703.433245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.433245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.433245 (E_RNA) where: Base-Base interactions energy: -474.427 where: short stacking energy: -204.180 Base-Backbone interact. energy: -0.534 local terms energy: -228.471760 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -37.847 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_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: 12 Temperature: 1.100000 Total energy: -692.673934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.673934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.673934 (E_RNA) where: Base-Base interactions energy: -468.235 where: short stacking energy: -200.681 Base-Backbone interact. energy: -1.907 local terms energy: -222.531648 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -663.496331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.496331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.496331 (E_RNA) where: Base-Base interactions energy: -471.260 where: short stacking energy: -183.642 Base-Backbone interact. energy: -1.079 local terms energy: -191.157642 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -606.747072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.747072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.747072 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -178.400 Base-Backbone interact. energy: -0.629 local terms energy: -200.066107 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -36.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -567.562454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.562454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.562454 (E_RNA) where: Base-Base interactions energy: -386.545 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.487 local terms energy: -180.530230 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -43.234 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -479.685054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.685054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685054 (E_RNA) where: Base-Base interactions energy: -309.462 where: short stacking energy: -135.398 Base-Backbone interact. energy: -0.077 local terms energy: -170.146007 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -227.138180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.138180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138180 (E_RNA) where: Base-Base interactions energy: -90.082 where: short stacking energy: -69.190 Base-Backbone interact. energy: 0.095 local terms energy: -137.150494 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -840.594686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.594686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.594686 (E_RNA) where: Base-Base interactions energy: -603.068 where: short stacking energy: -228.087 Base-Backbone interact. energy: 1.113 local terms energy: -238.639721 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -50.835 flat angles P-C4'-P energy: -37.156 tors. eta vs tors. theta energy: -59.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -793.065885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.065885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.065885 (E_RNA) where: Base-Base interactions energy: -550.192 where: short stacking energy: -242.045 Base-Backbone interact. energy: -1.566 local terms energy: -241.308069 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -68.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -730.384470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.384470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.384470 (E_RNA) where: Base-Base interactions energy: -494.160 where: short stacking energy: -229.360 Base-Backbone interact. energy: 1.021 local terms energy: -237.245171 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -40.722 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 0.000 (S_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: 13 Temperature: 1.050000 Total energy: -720.766154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.766154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.766154 (E_RNA) where: Base-Base interactions energy: -475.001 where: short stacking energy: -212.725 Base-Backbone interact. energy: -1.160 local terms energy: -244.604921 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -712.501169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.501169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.501169 (E_RNA) where: Base-Base interactions energy: -492.807 where: short stacking energy: -204.010 Base-Backbone interact. energy: 0.320 local terms energy: -220.013529 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -53.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -671.897684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.897684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.897684 (E_RNA) where: Base-Base interactions energy: -459.031 where: short stacking energy: -190.148 Base-Backbone interact. energy: 1.213 local terms energy: -214.079734 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -609.458257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458257 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -187.476 Base-Backbone interact. energy: -0.084 local terms energy: -202.896667 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -47.681 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -594.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.147510 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.832 local terms energy: -206.058184 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -50.525 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -457.712264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.712264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.712264 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -123.310 Base-Backbone interact. energy: -1.039 local terms energy: -159.082927 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -217.842857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.842857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.842857 (E_RNA) where: Base-Base interactions energy: -95.608 where: short stacking energy: -85.630 Base-Backbone interact. energy: -0.419 local terms energy: -121.815876 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -1.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -841.447172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.447172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.447172 (E_RNA) where: Base-Base interactions energy: -600.763 where: short stacking energy: -225.999 Base-Backbone interact. energy: -1.220 local terms energy: -239.464068 where: bonds (distance) C4'-P energy: -48.899 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -55.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -801.779850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.779850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.779850 (E_RNA) where: Base-Base interactions energy: -548.515 where: short stacking energy: -248.775 Base-Backbone interact. energy: -1.509 local terms energy: -251.756285 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -66.248 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 1.000000 Total energy: -730.570094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.570094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.570094 (E_RNA) where: Base-Base interactions energy: -487.717 where: short stacking energy: -221.673 Base-Backbone interact. energy: -2.399 local terms energy: -240.453932 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -56.902 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -714.624778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.624778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.624778 (E_RNA) where: Base-Base interactions energy: -489.678 where: short stacking energy: -224.313 Base-Backbone interact. energy: -0.772 local terms energy: -224.175110 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -59.785 Dist. restrs. and SS energy: 0.000 (S_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: -724.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.985192 (E_RNA) where: Base-Base interactions energy: -489.524 where: short stacking energy: -213.174 Base-Backbone interact. energy: -3.027 local terms energy: -232.433826 where: bonds (distance) C4'-P energy: -39.988 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -64.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -611.122898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.122898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.122898 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -183.323 Base-Backbone interact. energy: -1.910 local terms energy: -198.593308 where: bonds (distance) C4'-P energy: -39.914 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_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: 14 Temperature: 1.200000 Total energy: -593.084735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.084735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.084735 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -178.620 Base-Backbone interact. energy: 3.641 local terms energy: -184.307052 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -36.868 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -608.112529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.112529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.112529 (E_RNA) where: Base-Base interactions energy: -414.144 where: short stacking energy: -187.388 Base-Backbone interact. energy: -0.777 local terms energy: -193.191312 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -40.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -464.929840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.929840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929840 (E_RNA) where: Base-Base interactions energy: -286.241 where: short stacking energy: -142.065 Base-Backbone interact. energy: 0.728 local terms energy: -179.416810 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -223.753393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.753393 (E_RNA) where: Base-Base interactions energy: -94.695 where: short stacking energy: -71.341 Base-Backbone interact. energy: 3.666 local terms energy: -132.724681 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -845.939616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.939616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.939616 (E_RNA) where: Base-Base interactions energy: -586.631 where: short stacking energy: -211.217 Base-Backbone interact. energy: 1.603 local terms energy: -260.912335 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -40.585 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -768.931843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.931843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.931843 (E_RNA) where: Base-Base interactions energy: -515.344 where: short stacking energy: -226.347 Base-Backbone interact. energy: -1.137 local terms energy: -252.451079 where: bonds (distance) C4'-P energy: -49.915 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -67.854 Dist. restrs. and SS energy: 0.000 (S_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: 15 Temperature: 1.000000 Total energy: -724.723200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.723200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.723200 (E_RNA) where: Base-Base interactions energy: -484.314 where: short stacking energy: -236.500 Base-Backbone interact. energy: -0.862 local terms energy: -239.547716 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -730.002597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.002597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.002597 (E_RNA) where: Base-Base interactions energy: -480.809 where: short stacking energy: -217.339 Base-Backbone interact. energy: -1.683 local terms energy: -247.511188 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -55.181 flat angles C4'-P-C4' energy: -47.451 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -61.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -697.629170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.629170 (E_RNA) where: Base-Base interactions energy: -469.985 where: short stacking energy: -211.696 Base-Backbone interact. energy: 0.872 local terms energy: -228.516446 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -56.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -599.827761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.827761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.827761 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -172.751 Base-Backbone interact. energy: -3.013 local terms energy: -209.470221 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -566.914473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.914473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914473 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -145.607 Base-Backbone interact. energy: -2.771 local terms energy: -182.971418 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -577.745721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.745721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.745721 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.358 local terms energy: -183.974292 where: bonds (distance) C4'-P energy: -34.871 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -459.329930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.329930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.329930 (E_RNA) where: Base-Base interactions energy: -283.755 where: short stacking energy: -136.393 Base-Backbone interact. energy: -1.225 local terms energy: -174.350279 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -214.284375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.284375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.284375 (E_RNA) where: Base-Base interactions energy: -90.612 where: short stacking energy: -62.731 Base-Backbone interact. energy: -0.246 local terms energy: -123.427263 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: 4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -841.277413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.277413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.277413 (E_RNA) where: Base-Base interactions energy: -590.392 where: short stacking energy: -229.991 Base-Backbone interact. energy: 0.417 local terms energy: -251.302232 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -50.229 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -801.733556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.733556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.733556 (E_RNA) where: Base-Base interactions energy: -547.059 where: short stacking energy: -241.728 Base-Backbone interact. energy: -1.726 local terms energy: -252.948021 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -40.886 tors. eta vs tors. theta energy: -70.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -772.485258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.485258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.485258 (E_RNA) where: Base-Base interactions energy: -534.528 where: short stacking energy: -238.876 Base-Backbone interact. energy: -0.450 local terms energy: -237.506693 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -36.987 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.050000 Total energy: -661.182913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.182913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.182913 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -196.722 Base-Backbone interact. energy: 0.398 local terms energy: -216.159710 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 0.000 (S_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: 16 Temperature: 1.100000 Total energy: -695.832737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.832737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.832737 (E_RNA) where: Base-Base interactions energy: -477.690 where: short stacking energy: -204.425 Base-Backbone interact. energy: 2.126 local terms energy: -220.268779 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -38.111 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -31.742 tors. eta vs tors. theta energy: -56.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -641.492890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.492890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.492890 (E_RNA) where: Base-Base interactions energy: -419.481 where: short stacking energy: -188.187 Base-Backbone interact. energy: -0.488 local terms energy: -221.523664 where: bonds (distance) C4'-P energy: -40.793 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -610.911488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.911488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.911488 (E_RNA) where: Base-Base interactions energy: -407.579 where: short stacking energy: -170.986 Base-Backbone interact. energy: -0.209 local terms energy: -203.123735 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -567.729441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.729441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.729441 (E_RNA) where: Base-Base interactions energy: -371.269 where: short stacking energy: -166.650 Base-Backbone interact. energy: -1.218 local terms energy: -195.241858 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -491.700118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.700118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.700118 (E_RNA) where: Base-Base interactions energy: -316.451 where: short stacking energy: -140.469 Base-Backbone interact. energy: 1.224 local terms energy: -176.473882 where: bonds (distance) C4'-P energy: -39.097 bonds (distance) P-C4' energy: -43.276 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -209.038702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.038702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.038702 (E_RNA) where: Base-Base interactions energy: -84.248 where: short stacking energy: -74.029 Base-Backbone interact. energy: -0.422 local terms energy: -124.368219 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: 3.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -838.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.726423 (E_RNA) where: Base-Base interactions energy: -595.432 where: short stacking energy: -229.627 Base-Backbone interact. energy: 0.825 local terms energy: -244.119155 where: bonds (distance) C4'-P energy: -50.542 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -782.023402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.023402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.023402 (E_RNA) where: Base-Base interactions energy: -522.210 where: short stacking energy: -240.673 Base-Backbone interact. energy: -1.648 local terms energy: -258.164653 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -39.525 tors. eta vs tors. theta energy: -71.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -766.032850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.032850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.032850 (E_RNA) where: Base-Base interactions energy: -515.986 where: short stacking energy: -232.194 Base-Backbone interact. energy: -1.171 local terms energy: -248.876328 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 0.000 (S_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: 17 Temperature: 1.050000 Total energy: -722.454323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.454323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.454323 (E_RNA) where: Base-Base interactions energy: -507.508 where: short stacking energy: -219.030 Base-Backbone interact. energy: 2.790 local terms energy: -217.735977 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -57.752 Dist. restrs. and SS energy: 0.000 (S_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: 17 Temperature: 1.100000 Total energy: -670.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.194922 (E_RNA) where: Base-Base interactions energy: -454.284 where: short stacking energy: -219.304 Base-Backbone interact. energy: -0.274 local terms energy: -215.636719 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -55.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -618.436450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.436450 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -178.085 Base-Backbone interact. energy: -1.475 local terms energy: -213.876795 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -637.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.893124 (E_RNA) where: Base-Base interactions energy: -440.389 where: short stacking energy: -197.573 Base-Backbone interact. energy: -0.123 local terms energy: -197.380896 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -562.302364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.302364 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.072 local terms energy: -193.559631 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -446.819094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.819094 (E_RNA) where: Base-Base interactions energy: -278.672 where: short stacking energy: -134.435 Base-Backbone interact. energy: -0.793 local terms energy: -167.354537 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -284.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333472 (E_RNA) where: Base-Base interactions energy: -144.824 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.372 local terms energy: -139.137627 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -1.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -833.630332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.630332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.630332 (E_RNA) where: Base-Base interactions energy: -595.150 where: short stacking energy: -227.996 Base-Backbone interact. energy: 0.178 local terms energy: -238.658314 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -50.727 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -765.654259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.654259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.654259 (E_RNA) where: Base-Base interactions energy: -518.441 where: short stacking energy: -235.597 Base-Backbone interact. energy: -1.393 local terms energy: -245.820619 where: bonds (distance) C4'-P energy: -46.104 bonds (distance) P-C4' energy: -50.532 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -61.354 Dist. restrs. and SS energy: 0.000 (S_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: 18 Temperature: 1.000000 Total energy: -730.487200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.487200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.487200 (E_RNA) where: Base-Base interactions energy: -493.510 where: short stacking energy: -215.397 Base-Backbone interact. energy: -0.790 local terms energy: -236.187225 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -53.084 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -760.559615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.559615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.559615 (E_RNA) where: Base-Base interactions energy: -518.707 where: short stacking energy: -227.380 Base-Backbone interact. energy: -1.860 local terms energy: -239.992669 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.000 (S_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: 18 Temperature: 1.100000 Total energy: -682.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.625756 (E_RNA) where: Base-Base interactions energy: -482.344 where: short stacking energy: -216.480 Base-Backbone interact. energy: 0.092 local terms energy: -200.374438 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -649.434130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.434130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.434130 (E_RNA) where: Base-Base interactions energy: -440.032 where: short stacking energy: -195.799 Base-Backbone interact. energy: -0.032 local terms energy: -209.369893 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -617.375444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.375444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.375444 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -175.880 Base-Backbone interact. energy: -1.688 local terms energy: -203.082116 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -599.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628269 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -179.657 Base-Backbone interact. energy: 1.180 local terms energy: -184.809224 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -39.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -460.309642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.309642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.309642 (E_RNA) where: Base-Base interactions energy: -296.476 where: short stacking energy: -133.804 Base-Backbone interact. energy: 2.473 local terms energy: -166.307463 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -41.793 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -31.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -313.727371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.727371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.727371 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -105.841 Base-Backbone interact. energy: -0.313 local terms energy: -143.759384 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -847.472207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.472207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.472207 (E_RNA) where: Base-Base interactions energy: -593.936 where: short stacking energy: -218.638 Base-Backbone interact. energy: -0.940 local terms energy: -252.595462 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -55.622 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -769.472973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.472973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.472973 (E_RNA) where: Base-Base interactions energy: -534.421 where: short stacking energy: -217.735 Base-Backbone interact. energy: 0.582 local terms energy: -235.633790 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -51.733 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -56.386 Dist. restrs. and SS energy: 0.000 (S_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: 19 Temperature: 1.000000 Total energy: -739.540765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.540765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.540765 (E_RNA) where: Base-Base interactions energy: -500.962 where: short stacking energy: -226.285 Base-Backbone interact. energy: -1.070 local terms energy: -237.508770 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -62.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -730.033506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.033506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.033506 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -230.861 Base-Backbone interact. energy: -0.322 local terms energy: -228.836465 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -61.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -660.818192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.818192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.818192 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -183.977 Base-Backbone interact. energy: 5.835 local terms energy: -233.136664 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -619.861499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.861499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.861499 (E_RNA) where: Base-Base interactions energy: -417.731 where: short stacking energy: -179.589 Base-Backbone interact. energy: -1.375 local terms energy: -200.755364 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 0.000 (S_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: 19 Temperature: 1.200000 Total energy: -646.198024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.198024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.198024 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -208.050 Base-Backbone interact. energy: -0.652 local terms energy: -213.217695 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.825 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -56.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -582.138757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.138757 (E_RNA) where: Base-Base interactions energy: -389.739 where: short stacking energy: -167.376 Base-Backbone interact. energy: 0.134 local terms energy: -192.533492 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -416.055696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.055696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.055696 (E_RNA) where: Base-Base interactions energy: -271.908 where: short stacking energy: -133.801 Base-Backbone interact. energy: 1.718 local terms energy: -145.865610 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -299.481612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.481612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.481612 (E_RNA) where: Base-Base interactions energy: -152.650 where: short stacking energy: -81.151 Base-Backbone interact. energy: 0.642 local terms energy: -147.474184 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -844.809077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.809077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.809077 (E_RNA) where: Base-Base interactions energy: -592.297 where: short stacking energy: -237.529 Base-Backbone interact. energy: -2.583 local terms energy: -249.928960 where: bonds (distance) C4'-P energy: -51.704 bonds (distance) P-C4' energy: -47.798 flat angles C4'-P-C4' energy: -51.245 flat angles P-C4'-P energy: -34.484 tors. eta vs tors. theta energy: -64.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -783.862144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.862144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.862144 (E_RNA) where: Base-Base interactions energy: -534.859 where: short stacking energy: -237.362 Base-Backbone interact. energy: -0.767 local terms energy: -248.236637 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -58.136 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -766.364253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.364253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.364253 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -235.481 Base-Backbone interact. energy: -0.921 local terms energy: -240.989258 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -50.467 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -67.508 Dist. restrs. and SS energy: 0.000 (S_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: 20 Temperature: 1.050000 Total energy: -749.071405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.071405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.071405 (E_RNA) where: Base-Base interactions energy: -507.929 where: short stacking energy: -221.953 Base-Backbone interact. energy: 3.302 local terms energy: -244.445036 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_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: 20 Temperature: 1.100000 Total energy: -674.906231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.906231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.906231 (E_RNA) where: Base-Base interactions energy: -464.787 where: short stacking energy: -201.396 Base-Backbone interact. energy: 0.683 local terms energy: -210.801959 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -53.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -646.915262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.915262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.915262 (E_RNA) where: Base-Base interactions energy: -435.361 where: short stacking energy: -186.345 Base-Backbone interact. energy: -0.454 local terms energy: -211.099886 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -36.430 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -662.412642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.412642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.412642 (E_RNA) where: Base-Base interactions energy: -431.827 where: short stacking energy: -193.907 Base-Backbone interact. energy: -0.340 local terms energy: -230.245539 where: bonds (distance) C4'-P energy: -52.938 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -53.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -616.421353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.421353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.421353 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -170.769 Base-Backbone interact. energy: -1.108 local terms energy: -219.233799 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -412.091752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.091752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.091752 (E_RNA) where: Base-Base interactions energy: -250.815 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.753 local terms energy: -160.523232 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -25.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -302.812395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.812395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.812395 (E_RNA) where: Base-Base interactions energy: -146.642 where: short stacking energy: -77.401 Base-Backbone interact. energy: -0.072 local terms energy: -156.097974 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -837.594119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.594119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.594119 (E_RNA) where: Base-Base interactions energy: -587.807 where: short stacking energy: -236.081 Base-Backbone interact. energy: -1.493 local terms energy: -248.293546 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -54.591 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -58.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -789.738280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.738280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.738280 (E_RNA) where: Base-Base interactions energy: -547.363 where: short stacking energy: -229.102 Base-Backbone interact. energy: -0.752 local terms energy: -241.623057 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -46.992 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -773.179019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.179019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.179019 (E_RNA) where: Base-Base interactions energy: -526.547 where: short stacking energy: -227.725 Base-Backbone interact. energy: -0.841 local terms energy: -245.791605 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -62.729 Dist. restrs. and SS energy: 0.000 (S_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: 21 Temperature: 1.050000 Total energy: -728.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.485441 (E_RNA) where: Base-Base interactions energy: -495.524 where: short stacking energy: -213.721 Base-Backbone interact. energy: -0.939 local terms energy: -232.021860 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -45.294 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -62.967 Dist. restrs. and SS energy: 0.000 (S_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: 21 Temperature: 1.100000 Total energy: -700.321540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.321540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.321540 (E_RNA) where: Base-Base interactions energy: -471.645 where: short stacking energy: -220.286 Base-Backbone interact. energy: 1.465 local terms energy: -230.142154 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -644.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883806 (E_RNA) where: Base-Base interactions energy: -443.201 where: short stacking energy: -185.660 Base-Backbone interact. energy: 0.302 local terms energy: -201.984790 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -623.315703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.315703 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -181.232 Base-Backbone interact. energy: -1.546 local terms energy: -196.716431 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -43.600 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -591.619492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.619492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.619492 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.247 local terms energy: -184.749930 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -420.942545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.942545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.942545 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.351 local terms energy: -161.976227 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -323.735106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.735106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.735106 (E_RNA) where: Base-Base interactions energy: -170.090 where: short stacking energy: -90.535 Base-Backbone interact. energy: 0.248 local terms energy: -153.894049 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -842.978146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.978146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.978146 (E_RNA) where: Base-Base interactions energy: -602.008 where: short stacking energy: -234.045 Base-Backbone interact. energy: -1.890 local terms energy: -239.080700 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -795.118986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.118986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.118986 (E_RNA) where: Base-Base interactions energy: -555.984 where: short stacking energy: -237.720 Base-Backbone interact. energy: 0.002 local terms energy: -239.137781 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -64.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -782.140569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.140569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.140569 (E_RNA) where: Base-Base interactions energy: -539.233 where: short stacking energy: -242.041 Base-Backbone interact. energy: -0.439 local terms energy: -242.467748 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -33.892 tors. eta vs tors. theta energy: -65.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -711.852690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.852690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.852690 (E_RNA) where: Base-Base interactions energy: -482.807 where: short stacking energy: -213.725 Base-Backbone interact. energy: -0.581 local terms energy: -228.464251 where: bonds (distance) C4'-P energy: -43.530 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -632.475230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.475230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475230 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -183.476 Base-Backbone interact. energy: -0.963 local terms energy: -211.097496 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_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: 22 Temperature: 1.150000 Total energy: -630.030604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.030604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030604 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -195.619 Base-Backbone interact. energy: -0.959 local terms energy: -205.074577 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -51.579 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -607.778046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.778046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.778046 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -177.344 Base-Backbone interact. energy: 1.680 local terms energy: -194.099296 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -589.269133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.269133 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -163.026 Base-Backbone interact. energy: 0.215 local terms energy: -187.161096 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -389.158738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.158738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.158738 (E_RNA) where: Base-Base interactions energy: -224.930 where: short stacking energy: -103.166 Base-Backbone interact. energy: -1.579 local terms energy: -162.649642 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -284.186602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.186602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.186602 (E_RNA) where: Base-Base interactions energy: -131.675 where: short stacking energy: -98.198 Base-Backbone interact. energy: 2.728 local terms energy: -155.239550 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -841.848240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.848240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.848240 (E_RNA) where: Base-Base interactions energy: -597.263 where: short stacking energy: -231.713 Base-Backbone interact. energy: -1.531 local terms energy: -243.053999 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -54.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -797.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.608005 (E_RNA) where: Base-Base interactions energy: -553.623 where: short stacking energy: -227.720 Base-Backbone interact. energy: 0.202 local terms energy: -244.186530 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -54.274 flat angles C4'-P-C4' energy: -46.760 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -62.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -771.022909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.022909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.022909 (E_RNA) where: Base-Base interactions energy: -526.758 where: short stacking energy: -221.223 Base-Backbone interact. energy: -1.140 local terms energy: -243.124562 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -42.603 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -65.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -748.129262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.129262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.129262 (E_RNA) where: Base-Base interactions energy: -516.937 where: short stacking energy: -230.215 Base-Backbone interact. energy: -1.184 local terms energy: -230.008843 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -655.874212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.874212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.874212 (E_RNA) where: Base-Base interactions energy: -443.941 where: short stacking energy: -208.922 Base-Backbone interact. energy: -1.249 local terms energy: -210.684803 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -36.887 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -56.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -655.449149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.449149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.449149 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -194.062 Base-Backbone interact. energy: -0.875 local terms energy: -208.594882 where: bonds (distance) C4'-P energy: -44.162 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.887 flat angles P-C4'-P energy: -30.124 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.000 (S_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: 23 Temperature: 1.200000 Total energy: -563.405545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405545 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -161.527 Base-Backbone interact. energy: 2.876 local terms energy: -186.247032 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -45.807 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -30.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -577.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055812 (E_RNA) where: Base-Base interactions energy: -380.037 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.368 local terms energy: -196.651067 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -436.141230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.141230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.141230 (E_RNA) where: Base-Base interactions energy: -267.117 where: short stacking energy: -131.347 Base-Backbone interact. energy: 1.528 local terms energy: -170.552635 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -38.710 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -289.851374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.851374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.851374 (E_RNA) where: Base-Base interactions energy: -157.725 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.028 local terms energy: -132.154906 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -801.261507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.261507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.261507 (E_RNA) where: Base-Base interactions energy: -550.234 where: short stacking energy: -226.773 Base-Backbone interact. energy: -2.438 local terms energy: -248.589834 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -819.487284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.487284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.487284 (E_RNA) where: Base-Base interactions energy: -580.412 where: short stacking energy: -232.441 Base-Backbone interact. energy: -1.425 local terms energy: -237.649797 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -51.932 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -57.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -793.754744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.754744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.754744 (E_RNA) where: Base-Base interactions energy: -537.723 where: short stacking energy: -247.946 Base-Backbone interact. energy: -1.350 local terms energy: -254.681281 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -70.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -755.790629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.790629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.790629 (E_RNA) where: Base-Base interactions energy: -527.178 where: short stacking energy: -230.722 Base-Backbone interact. energy: -0.189 local terms energy: -228.423740 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -670.856137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.856137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.856137 (E_RNA) where: Base-Base interactions energy: -450.661 where: short stacking energy: -182.659 Base-Backbone interact. energy: -1.376 local terms energy: -218.819119 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -55.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -624.229790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.229790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.229790 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -187.860 Base-Backbone interact. energy: -1.520 local terms energy: -217.353434 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -53.673 Dist. restrs. and SS energy: 0.000 (S_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: 24 Temperature: 1.200000 Total energy: -610.593474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.593474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.593474 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -211.837 Base-Backbone interact. energy: -0.690 local terms energy: -187.119292 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.000 (S_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: 24 Temperature: 1.250000 Total energy: -584.229728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229728 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.180 local terms energy: -188.231099 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -339.770261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.770261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.770261 (E_RNA) where: Base-Base interactions energy: -192.024 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.859 local terms energy: -146.887732 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -392.298854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.298854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.298854 (E_RNA) where: Base-Base interactions energy: -240.144 where: short stacking energy: -117.598 Base-Backbone interact. energy: -1.725 local terms energy: -150.429027 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -823.007600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.007600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.007600 (E_RNA) where: Base-Base interactions energy: -558.861 where: short stacking energy: -244.845 Base-Backbone interact. energy: -0.567 local terms energy: -263.579498 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -68.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -830.413001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.413001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.413001 (E_RNA) where: Base-Base interactions energy: -592.911 where: short stacking energy: -240.093 Base-Backbone interact. energy: -1.146 local terms energy: -236.355871 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -61.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -782.663962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.663962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.663962 (E_RNA) where: Base-Base interactions energy: -533.642 where: short stacking energy: -236.163 Base-Backbone interact. energy: -0.649 local terms energy: -248.372621 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -766.926266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.926266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.926266 (E_RNA) where: Base-Base interactions energy: -536.013 where: short stacking energy: -232.634 Base-Backbone interact. energy: -0.927 local terms energy: -229.986467 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -39.969 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -62.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -657.328254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.328254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.328254 (E_RNA) where: Base-Base interactions energy: -449.242 where: short stacking energy: -216.965 Base-Backbone interact. energy: 1.189 local terms energy: -209.275197 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -609.687912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.687912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.687912 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -185.023 Base-Backbone interact. energy: -0.590 local terms energy: -196.727720 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -38.139 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -607.470848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470848 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -179.780 Base-Backbone interact. energy: -1.826 local terms energy: -204.343442 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_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: 25 Temperature: 1.250000 Total energy: -632.525159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.525159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.525159 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -187.968 Base-Backbone interact. energy: -0.002 local terms energy: -219.907192 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -46.753 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -54.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -380.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.476156 (E_RNA) where: Base-Base interactions energy: -221.985 where: short stacking energy: -108.560 Base-Backbone interact. energy: -2.110 local terms energy: -156.381013 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -14.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -432.661490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.661490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.661490 (E_RNA) where: Base-Base interactions energy: -279.026 where: short stacking energy: -114.387 Base-Backbone interact. energy: -1.155 local terms energy: -152.480477 where: bonds (distance) C4'-P energy: -48.641 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/seq3_af-92535977_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -835.049875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.049875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.049875 (E_RNA) where: Base-Base interactions energy: -592.643 where: short stacking energy: -240.758 Base-Backbone interact. energy: -0.876 local terms energy: -241.531769 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -53.893 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -801.978917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.978917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.978917 (E_RNA) where: Base-Base interactions energy: -552.777 where: short stacking energy: -252.820 Base-Backbone interact. energy: -0.498 local terms energy: -248.703958 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -69.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -787.560205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.560205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.560205 (E_RNA) where: Base-Base interactions energy: -540.811 where: short stacking energy: -241.088 Base-Backbone interact. energy: -1.405 local terms energy: -245.343576 where: bonds (distance) C4'-P energy: -48.256 bonds (distance) P-C4' energy: -52.100 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -63.919 Dist. restrs. and SS energy: 0.000 (S_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: 26 Temperature: 1.050000 Total energy: -758.285948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.285948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.285948 (E_RNA) where: Base-Base interactions energy: -511.299 where: short stacking energy: -216.812 Base-Backbone interact. energy: -0.337 local terms energy: -246.649532 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -45.710 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -653.064989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.064989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.064989 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -194.560 Base-Backbone interact. energy: -2.413 local terms energy: -219.951838 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -46.108 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -602.999814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.999814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999814 (E_RNA) where: Base-Base interactions energy: -412.717 where: short stacking energy: -168.524 Base-Backbone interact. energy: 2.303 local terms energy: -192.585291 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -616.804185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.804185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.804185 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.776 local terms energy: -204.510229 where: bonds (distance) C4'-P energy: -38.876 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_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: 26 Temperature: 1.250000 Total energy: -576.682096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682096 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.467 local terms energy: -203.164453 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -425.164454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.164454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.164454 (E_RNA) where: Base-Base interactions energy: -256.034 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.446 local terms energy: -168.684256 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -20.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -340.098882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.098882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.098882 (E_RNA) where: Base-Base interactions energy: -179.019 where: short stacking energy: -105.179 Base-Backbone interact. energy: 0.673 local terms energy: -161.753028 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -827.391004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.391004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.391004 (E_RNA) where: Base-Base interactions energy: -581.602 where: short stacking energy: -226.509 Base-Backbone interact. energy: -0.648 local terms energy: -245.141210 where: bonds (distance) C4'-P energy: -50.730 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -60.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -800.047104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.047104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.047104 (E_RNA) where: Base-Base interactions energy: -550.512 where: short stacking energy: -239.675 Base-Backbone interact. energy: 1.111 local terms energy: -250.645888 where: bonds (distance) C4'-P energy: -38.310 bonds (distance) P-C4' energy: -53.016 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -66.975 Dist. restrs. and SS energy: 0.000 (S_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: 27 Temperature: 1.000000 Total energy: -779.902824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.902824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.902824 (E_RNA) where: Base-Base interactions energy: -538.788 where: short stacking energy: -231.487 Base-Backbone interact. energy: -0.503 local terms energy: -240.611746 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: 0.000 (S_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: 27 Temperature: 1.050000 Total energy: -758.597300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.597300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.597300 (E_RNA) where: Base-Base interactions energy: -508.156 where: short stacking energy: -241.537 Base-Backbone interact. energy: 0.141 local terms energy: -250.582492 where: bonds (distance) C4'-P energy: -49.150 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -56.310 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -68.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -681.693178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.693178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.693178 (E_RNA) where: Base-Base interactions energy: -451.930 where: short stacking energy: -222.452 Base-Backbone interact. energy: 1.619 local terms energy: -231.381827 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -656.672742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.672742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.672742 (E_RNA) where: Base-Base interactions energy: -443.608 where: short stacking energy: -181.761 Base-Backbone interact. energy: -0.880 local terms energy: -212.183949 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -596.468648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468648 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.985 local terms energy: -187.920896 where: bonds (distance) C4'-P energy: -43.955 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -590.469803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.469803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469803 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -189.515 Base-Backbone interact. energy: -1.299 local terms energy: -175.586680 where: bonds (distance) C4'-P energy: -40.116 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -39.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -386.025961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.025961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.025961 (E_RNA) where: Base-Base interactions energy: -236.815 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.938 local terms energy: -148.272728 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -314.565867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.565867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.565867 (E_RNA) where: Base-Base interactions energy: -171.569 where: short stacking energy: -102.843 Base-Backbone interact. energy: -0.668 local terms energy: -142.328978 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -854.865943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.865943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.865943 (E_RNA) where: Base-Base interactions energy: -605.477 where: short stacking energy: -232.071 Base-Backbone interact. energy: -3.167 local terms energy: -246.222588 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -793.269738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.269738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.269738 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -241.446 Base-Backbone interact. energy: -1.694 local terms energy: -237.928402 where: bonds (distance) C4'-P energy: -48.778 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 1.000000 Total energy: -791.072291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.072291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.072291 (E_RNA) where: Base-Base interactions energy: -549.921 where: short stacking energy: -243.478 Base-Backbone interact. energy: -0.132 local terms energy: -241.019644 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -49.309 flat angles P-C4'-P energy: -36.739 tors. eta vs tors. theta energy: -68.293 Dist. restrs. and SS energy: 0.000 (S_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: 28 Temperature: 1.050000 Total energy: -727.297148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.297148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.297148 (E_RNA) where: Base-Base interactions energy: -497.179 where: short stacking energy: -216.871 Base-Backbone interact. energy: -1.432 local terms energy: -228.685693 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -50.088 flat angles C4'-P-C4' energy: -52.136 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -60.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -702.473331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.473331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.473331 (E_RNA) where: Base-Base interactions energy: -470.697 where: short stacking energy: -208.355 Base-Backbone interact. energy: -0.571 local terms energy: -231.205798 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -62.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -671.052013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.052013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.052013 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -204.011 Base-Backbone interact. energy: -1.060 local terms energy: -206.092683 where: bonds (distance) C4'-P energy: -36.264 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: -55.447 Dist. restrs. and SS energy: 0.000 (S_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: -617.740153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.740153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.740153 (E_RNA) where: Base-Base interactions energy: -440.722 where: short stacking energy: -185.822 Base-Backbone interact. energy: -0.484 local terms energy: -176.533851 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -578.392020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.392020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.392020 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -168.271 Base-Backbone interact. energy: 0.370 local terms energy: -184.647930 where: bonds (distance) C4'-P energy: -35.661 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -360.971863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.971863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.971863 (E_RNA) where: Base-Base interactions energy: -218.700 where: short stacking energy: -109.099 Base-Backbone interact. energy: 0.878 local terms energy: -143.149735 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -285.969528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.969528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.969528 (E_RNA) where: Base-Base interactions energy: -151.458 where: short stacking energy: -80.919 Base-Backbone interact. energy: 5.736 local terms energy: -140.248157 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -42.647 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -840.384687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.384687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.384687 (E_RNA) where: Base-Base interactions energy: -594.016 where: short stacking energy: -232.737 Base-Backbone interact. energy: 0.454 local terms energy: -246.822782 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -64.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -785.878086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.878086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.878086 (E_RNA) where: Base-Base interactions energy: -537.375 where: short stacking energy: -246.289 Base-Backbone interact. energy: -0.145 local terms energy: -248.358612 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -66.343 Dist. restrs. and SS energy: 0.000 (S_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: -772.384340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.384340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.384340 (E_RNA) where: Base-Base interactions energy: -534.857 where: short stacking energy: -216.385 Base-Backbone interact. energy: -1.113 local terms energy: -236.414678 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -739.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.858462 (E_RNA) where: Base-Base interactions energy: -501.124 where: short stacking energy: -221.302 Base-Backbone interact. energy: -0.582 local terms energy: -238.153265 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -739.099857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.099857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.099857 (E_RNA) where: Base-Base interactions energy: -503.747 where: short stacking energy: -219.458 Base-Backbone interact. energy: -0.884 local terms energy: -234.468735 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -30.961 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -648.437629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.437629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.437629 (E_RNA) where: Base-Base interactions energy: -439.428 where: short stacking energy: -191.227 Base-Backbone interact. energy: 0.191 local terms energy: -209.201132 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_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: -612.857330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.857330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.857330 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -185.774 Base-Backbone interact. energy: -1.498 local terms energy: -216.159507 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -492.313977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.313977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.313977 (E_RNA) where: Base-Base interactions energy: -319.055 where: short stacking energy: -132.403 Base-Backbone interact. energy: -0.827 local terms energy: -172.432194 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -30.564 tors. eta vs tors. theta energy: -22.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -415.890861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.890861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.890861 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -122.302 Base-Backbone interact. energy: -0.873 local terms energy: -169.286442 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.303 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -17.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -279.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.989138 (E_RNA) where: Base-Base interactions energy: -135.046 where: short stacking energy: -64.219 Base-Backbone interact. energy: 0.523 local terms energy: -145.466348 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -806.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.932407 (E_RNA) where: Base-Base interactions energy: -554.605 where: short stacking energy: -248.834 Base-Backbone interact. energy: -0.969 local terms energy: -251.358253 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 0.000 (S_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: 30 Temperature: 0.950000 Total energy: -809.091499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.091499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.091499 (E_RNA) where: Base-Base interactions energy: -569.613 where: short stacking energy: -235.927 Base-Backbone interact. energy: -0.452 local terms energy: -239.026913 where: bonds (distance) C4'-P energy: -44.736 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -57.218 Dist. restrs. and SS energy: 0.000 (S_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: -769.653799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.653799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.653799 (E_RNA) where: Base-Base interactions energy: -536.230 where: short stacking energy: -221.143 Base-Backbone interact. energy: 3.606 local terms energy: -237.030159 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -716.160870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.160870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.160870 (E_RNA) where: Base-Base interactions energy: -497.431 where: short stacking energy: -220.162 Base-Backbone interact. energy: -1.156 local terms energy: -217.574108 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -50.674 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -53.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -705.568174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.568174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.568174 (E_RNA) where: Base-Base interactions energy: -472.385 where: short stacking energy: -197.319 Base-Backbone interact. energy: 2.549 local terms energy: -235.732050 where: bonds (distance) C4'-P energy: -42.433 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -670.532017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.532017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.532017 (E_RNA) where: Base-Base interactions energy: -457.388 where: short stacking energy: -203.792 Base-Backbone interact. energy: -0.875 local terms energy: -212.269048 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -593.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.550857 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -157.455 Base-Backbone interact. energy: 1.277 local terms energy: -211.831833 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -509.476636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476636 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -148.045 Base-Backbone interact. energy: 0.218 local terms energy: -173.075530 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -395.464329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.464329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.464329 (E_RNA) where: Base-Base interactions energy: -227.964 where: short stacking energy: -122.850 Base-Backbone interact. energy: 0.459 local terms energy: -167.959794 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -328.786504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.786504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.786504 (E_RNA) where: Base-Base interactions energy: -186.219 where: short stacking energy: -95.781 Base-Backbone interact. energy: -1.339 local terms energy: -141.228645 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -810.907710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.907710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.907710 (E_RNA) where: Base-Base interactions energy: -546.410 where: short stacking energy: -260.611 Base-Backbone interact. energy: -0.378 local terms energy: -264.119042 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -52.577 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -69.633 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 0.950000 Total energy: -810.033885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.033885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.033885 (E_RNA) where: Base-Base interactions energy: -555.881 where: short stacking energy: -245.496 Base-Backbone interact. energy: -0.891 local terms energy: -253.261566 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -71.181 Dist. restrs. and SS energy: 0.000 (S_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: -765.008067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.008067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.008067 (E_RNA) where: Base-Base interactions energy: -537.830 where: short stacking energy: -214.891 Base-Backbone interact. energy: -0.817 local terms energy: -226.361289 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -55.658 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.050000 Total energy: -733.168252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.168252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.168252 (E_RNA) where: Base-Base interactions energy: -486.346 where: short stacking energy: -210.425 Base-Backbone interact. energy: -0.454 local terms energy: -246.368690 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -51.885 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -62.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -722.274564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.274564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274564 (E_RNA) where: Base-Base interactions energy: -492.329 where: short stacking energy: -218.733 Base-Backbone interact. energy: -0.603 local terms energy: -229.342487 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -59.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -681.225117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.225117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.225117 (E_RNA) where: Base-Base interactions energy: -479.381 where: short stacking energy: -212.738 Base-Backbone interact. energy: -0.844 local terms energy: -201.000230 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -61.118 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.200000 Total energy: -610.124498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.124498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.124498 (E_RNA) where: Base-Base interactions energy: -401.706 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.606 local terms energy: -207.812871 where: bonds (distance) C4'-P energy: -37.099 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -534.791657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.791657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791657 (E_RNA) where: Base-Base interactions energy: -353.886 where: short stacking energy: -136.547 Base-Backbone interact. energy: 0.399 local terms energy: -181.305103 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -35.521 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -369.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.112573 (E_RNA) where: Base-Base interactions energy: -208.677 where: short stacking energy: -103.253 Base-Backbone interact. energy: -1.410 local terms energy: -159.025844 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -39.217 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -343.243861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.243861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.243861 (E_RNA) where: Base-Base interactions energy: -206.763 where: short stacking energy: -101.805 Base-Backbone interact. energy: 0.675 local terms energy: -137.155951 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -17.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -803.254097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.254097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.254097 (E_RNA) where: Base-Base interactions energy: -558.362 where: short stacking energy: -251.715 Base-Backbone interact. energy: -0.614 local terms energy: -244.277582 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -35.836 tors. eta vs tors. theta energy: -63.576 Dist. restrs. and SS energy: 0.000 (S_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: 32 Temperature: 0.950000 Total energy: -787.291101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.291101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.291101 (E_RNA) where: Base-Base interactions energy: -542.920 where: short stacking energy: -244.149 Base-Backbone interact. energy: 1.202 local terms energy: -245.573421 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -35.603 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_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: -760.079364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.079364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.079364 (E_RNA) where: Base-Base interactions energy: -515.726 where: short stacking energy: -223.937 Base-Backbone interact. energy: -0.775 local terms energy: -243.578904 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -65.018 Dist. restrs. and SS energy: 0.000 (S_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: 32 Temperature: 1.050000 Total energy: -728.451755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.451755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.451755 (E_RNA) where: Base-Base interactions energy: -486.686 where: short stacking energy: -210.608 Base-Backbone interact. energy: -2.997 local terms energy: -238.768189 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -37.705 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -723.116671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.116671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.116671 (E_RNA) where: Base-Base interactions energy: -485.382 where: short stacking energy: -210.899 Base-Backbone interact. energy: -1.298 local terms energy: -236.436829 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -45.520 flat angles C4'-P-C4' energy: -54.814 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -64.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -653.626200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.626200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.626200 (E_RNA) where: Base-Base interactions energy: -427.635 where: short stacking energy: -184.860 Base-Backbone interact. energy: -0.636 local terms energy: -225.355116 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -55.775 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -40.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -577.198217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.198217 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.489 local terms energy: -199.208233 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -50.134 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -530.729108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.729108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.729108 (E_RNA) where: Base-Base interactions energy: -363.629 where: short stacking energy: -146.163 Base-Backbone interact. energy: 0.091 local terms energy: -167.190743 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -361.464532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.464532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.464532 (E_RNA) where: Base-Base interactions energy: -209.273 where: short stacking energy: -100.138 Base-Backbone interact. energy: 0.520 local terms energy: -152.712085 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -39.930 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -369.955303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.955303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.955303 (E_RNA) where: Base-Base interactions energy: -233.782 where: short stacking energy: -110.198 Base-Backbone interact. energy: 1.580 local terms energy: -137.753828 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -789.616980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.616980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.616980 (E_RNA) where: Base-Base interactions energy: -534.409 where: short stacking energy: -245.694 Base-Backbone interact. energy: 0.186 local terms energy: -255.393121 where: bonds (distance) C4'-P energy: -54.735 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -800.905027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.905027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.905027 (E_RNA) where: Base-Base interactions energy: -561.592 where: short stacking energy: -237.629 Base-Backbone interact. energy: -0.686 local terms energy: -238.627891 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.000000 Total energy: -779.393057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.393057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.393057 (E_RNA) where: Base-Base interactions energy: -546.809 where: short stacking energy: -233.249 Base-Backbone interact. energy: -1.967 local terms energy: -230.617409 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -39.287 flat angles C4'-P-C4' energy: -52.886 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.050000 Total energy: -749.432173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.432173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.432173 (E_RNA) where: Base-Base interactions energy: -514.525 where: short stacking energy: -220.219 Base-Backbone interact. energy: -1.936 local terms energy: -232.970673 where: bonds (distance) C4'-P energy: -46.632 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -60.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -692.532246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.532246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.532246 (E_RNA) where: Base-Base interactions energy: -471.394 where: short stacking energy: -198.213 Base-Backbone interact. energy: -1.944 local terms energy: -219.193949 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -45.946 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -628.277456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.277456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.277456 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -172.416 Base-Backbone interact. energy: -0.890 local terms energy: -219.139055 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -42.295 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -42.577 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -537.613360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.613360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.613360 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.747 local terms energy: -168.478798 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -562.137016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.137016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137016 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -157.771 Base-Backbone interact. energy: -1.705 local terms energy: -192.142593 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -400.667826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667826 (E_RNA) where: Base-Base interactions energy: -235.730 where: short stacking energy: -130.687 Base-Backbone interact. energy: -0.388 local terms energy: -164.549610 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -38.669 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -283.065156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.065156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.065156 (E_RNA) where: Base-Base interactions energy: -138.907 where: short stacking energy: -83.231 Base-Backbone interact. energy: -0.383 local terms energy: -143.775761 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -36.827 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -3.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -826.908344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.908344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.908344 (E_RNA) where: Base-Base interactions energy: -573.052 where: short stacking energy: -251.614 Base-Backbone interact. energy: -0.406 local terms energy: -253.449792 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -58.973 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -63.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -778.065601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.065601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.065601 (E_RNA) where: Base-Base interactions energy: -524.128 where: short stacking energy: -222.946 Base-Backbone interact. energy: -0.772 local terms energy: -253.165197 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -50.015 flat angles C4'-P-C4' energy: -54.076 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -65.470 Dist. restrs. and SS energy: 0.000 (S_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: 34 Temperature: 1.000000 Total energy: -745.855456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.855456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.855456 (E_RNA) where: Base-Base interactions energy: -503.550 where: short stacking energy: -234.015 Base-Backbone interact. energy: -1.305 local terms energy: -241.000927 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.000 (S_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: 34 Temperature: 1.050000 Total energy: -748.960278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.960278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.960278 (E_RNA) where: Base-Base interactions energy: -511.129 where: short stacking energy: -230.088 Base-Backbone interact. energy: -1.134 local terms energy: -236.696972 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -52.227 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -61.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -705.810193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.810193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.810193 (E_RNA) where: Base-Base interactions energy: -466.930 where: short stacking energy: -211.802 Base-Backbone interact. energy: -1.646 local terms energy: -237.234040 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -651.628347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.628347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.628347 (E_RNA) where: Base-Base interactions energy: -447.084 where: short stacking energy: -194.904 Base-Backbone interact. energy: 0.701 local terms energy: -205.245718 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -42.610 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -568.885197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.885197 (E_RNA) where: Base-Base interactions energy: -375.834 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.683 local terms energy: -192.368232 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -36.581 Dist. restrs. and SS energy: 0.000 (S_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: -548.069397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.069397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069397 (E_RNA) where: Base-Base interactions energy: -368.582 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.535 local terms energy: -178.952737 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -37.411 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -356.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.470906 (E_RNA) where: Base-Base interactions energy: -207.157 where: short stacking energy: -104.951 Base-Backbone interact. energy: 1.317 local terms energy: -150.630244 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -14.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -289.510519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.510519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.510519 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -77.780 Base-Backbone interact. energy: -1.075 local terms energy: -137.927129 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -811.887919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.887919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887919 (E_RNA) where: Base-Base interactions energy: -559.125 where: short stacking energy: -245.152 Base-Backbone interact. energy: 0.541 local terms energy: -253.303966 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -42.744 tors. eta vs tors. theta energy: -63.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -788.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338824 (E_RNA) where: Base-Base interactions energy: -545.479 where: short stacking energy: -247.955 Base-Backbone interact. energy: -0.201 local terms energy: -242.658537 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -35.245 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 0.000 (S_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: 35 Temperature: 1.000000 Total energy: -719.990565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.990565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.990565 (E_RNA) where: Base-Base interactions energy: -492.705 where: short stacking energy: -211.071 Base-Backbone interact. energy: -1.316 local terms energy: -225.969569 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -53.936 Dist. restrs. and SS energy: 0.000 (S_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: 35 Temperature: 1.050000 Total energy: -738.479371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.479371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.479371 (E_RNA) where: Base-Base interactions energy: -501.906 where: short stacking energy: -219.072 Base-Backbone interact. energy: -1.112 local terms energy: -235.460563 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -56.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -703.469791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.469791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.469791 (E_RNA) where: Base-Base interactions energy: -484.520 where: short stacking energy: -215.733 Base-Backbone interact. energy: -0.811 local terms energy: -218.139039 where: bonds (distance) C4'-P energy: -38.766 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -62.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -634.178183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.178183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.178183 (E_RNA) where: Base-Base interactions energy: -425.799 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.185 local terms energy: -208.193350 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -543.384398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.384398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.384398 (E_RNA) where: Base-Base interactions energy: -354.880 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.309 local terms energy: -188.195373 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -36.106 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_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: -589.608633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.608633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.608633 (E_RNA) where: Base-Base interactions energy: -414.690 where: short stacking energy: -186.576 Base-Backbone interact. energy: -0.625 local terms energy: -174.293808 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -38.653 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -327.444974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.444974 (E_RNA) where: Base-Base interactions energy: -169.944 where: short stacking energy: -93.624 Base-Backbone interact. energy: -1.623 local terms energy: -155.877147 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -297.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.943038 (E_RNA) where: Base-Base interactions energy: -144.013 where: short stacking energy: -93.022 Base-Backbone interact. energy: -1.062 local terms energy: -152.867549 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -39.420 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -800.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.285407 (E_RNA) where: Base-Base interactions energy: -550.142 where: short stacking energy: -223.659 Base-Backbone interact. energy: 0.641 local terms energy: -250.785023 where: bonds (distance) C4'-P energy: -49.258 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -53.810 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -800.174688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.174688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.174688 (E_RNA) where: Base-Base interactions energy: -552.800 where: short stacking energy: -234.521 Base-Backbone interact. energy: 0.458 local terms energy: -247.832478 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -49.765 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -69.358 Dist. restrs. and SS energy: 0.000 (S_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: 36 Temperature: 1.000000 Total energy: -768.203088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.203088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.203088 (E_RNA) where: Base-Base interactions energy: -516.002 where: short stacking energy: -230.873 Base-Backbone interact. energy: -0.550 local terms energy: -251.650739 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 0.000 (S_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: 36 Temperature: 1.050000 Total energy: -743.180565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.180565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.180565 (E_RNA) where: Base-Base interactions energy: -509.112 where: short stacking energy: -227.006 Base-Backbone interact. energy: -0.968 local terms energy: -233.100192 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -704.653286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.653286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.653286 (E_RNA) where: Base-Base interactions energy: -480.257 where: short stacking energy: -191.222 Base-Backbone interact. energy: -3.498 local terms energy: -220.898851 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -662.634217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.634217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.634217 (E_RNA) where: Base-Base interactions energy: -436.977 where: short stacking energy: -185.271 Base-Backbone interact. energy: -1.722 local terms energy: -223.934707 where: bonds (distance) C4'-P energy: -38.819 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -55.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -591.323279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.323279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.323279 (E_RNA) where: Base-Base interactions energy: -390.909 where: short stacking energy: -171.184 Base-Backbone interact. energy: 0.020 local terms energy: -200.434644 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -36.913 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_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: -569.854877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.854877 (E_RNA) where: Base-Base interactions energy: -387.656 where: short stacking energy: -170.342 Base-Backbone interact. energy: -1.051 local terms energy: -181.148013 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -287.238150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.238150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238150 (E_RNA) where: Base-Base interactions energy: -163.494 where: short stacking energy: -75.755 Base-Backbone interact. energy: 4.264 local terms energy: -128.008408 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -268.612088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.612088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.612088 (E_RNA) where: Base-Base interactions energy: -116.278 where: short stacking energy: -68.906 Base-Backbone interact. energy: -0.521 local terms energy: -151.813075 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -41.197 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -809.186537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.186537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.186537 (E_RNA) where: Base-Base interactions energy: -564.032 where: short stacking energy: -232.049 Base-Backbone interact. energy: -1.463 local terms energy: -243.690682 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -42.464 tors. eta vs tors. theta energy: -62.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -790.950327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.950327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.950327 (E_RNA) where: Base-Base interactions energy: -541.507 where: short stacking energy: -243.800 Base-Backbone interact. energy: -0.265 local terms energy: -249.179035 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -66.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -765.376837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.376837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.376837 (E_RNA) where: Base-Base interactions energy: -525.394 where: short stacking energy: -218.561 Base-Backbone interact. energy: -1.327 local terms energy: -238.656337 where: bonds (distance) C4'-P energy: -40.125 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -50.311 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -61.336 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.050000 Total energy: -723.879095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.879095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.879095 (E_RNA) where: Base-Base interactions energy: -498.681 where: short stacking energy: -205.792 Base-Backbone interact. energy: 0.354 local terms energy: -225.551946 where: bonds (distance) C4'-P energy: -42.173 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -54.673 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.100000 Total energy: -715.404130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.404130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.404130 (E_RNA) where: Base-Base interactions energy: -490.230 where: short stacking energy: -214.620 Base-Backbone interact. energy: -1.863 local terms energy: -223.311348 where: bonds (distance) C4'-P energy: -38.891 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -59.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -676.063283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.063283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.063283 (E_RNA) where: Base-Base interactions energy: -457.084 where: short stacking energy: -199.669 Base-Backbone interact. energy: -0.533 local terms energy: -218.446938 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -51.113 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -619.465344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.465344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.465344 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -177.819 Base-Backbone interact. energy: -1.178 local terms energy: -200.915047 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -28.796 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.000 (S_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: -554.975908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975908 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -157.786 Base-Backbone interact. energy: -1.212 local terms energy: -172.147079 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -37.803 flat angles C4'-P-C4' energy: -46.060 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -281.358370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.358370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358370 (E_RNA) where: Base-Base interactions energy: -145.726 where: short stacking energy: -81.434 Base-Backbone interact. energy: 6.697 local terms energy: -142.329624 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -37.637 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -300.255020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.255020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.255020 (E_RNA) where: Base-Base interactions energy: -162.105 where: short stacking energy: -89.597 Base-Backbone interact. energy: -0.544 local terms energy: -137.605839 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -811.027598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.027598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.027598 (E_RNA) where: Base-Base interactions energy: -559.364 where: short stacking energy: -236.074 Base-Backbone interact. energy: 1.007 local terms energy: -252.670465 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -791.614890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.614890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.614890 (E_RNA) where: Base-Base interactions energy: -544.343 where: short stacking energy: -235.522 Base-Backbone interact. energy: -1.230 local terms energy: -246.042113 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -68.718 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.000000 Total energy: -759.671896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.671896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.671896 (E_RNA) where: Base-Base interactions energy: -534.163 where: short stacking energy: -221.750 Base-Backbone interact. energy: -2.041 local terms energy: -223.468127 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.050000 Total energy: -733.676586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.676586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.676586 (E_RNA) where: Base-Base interactions energy: -484.908 where: short stacking energy: -220.755 Base-Backbone interact. energy: -0.705 local terms energy: -248.063583 where: bonds (distance) C4'-P energy: -49.874 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -709.717526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.717526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.717526 (E_RNA) where: Base-Base interactions energy: -479.602 where: short stacking energy: -222.582 Base-Backbone interact. energy: 2.326 local terms energy: -232.440733 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -665.476153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.476153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.476153 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -202.009 Base-Backbone interact. energy: -0.049 local terms energy: -217.343165 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -59.012 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.200000 Total energy: -582.529973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.529973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.529973 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -190.303 Base-Backbone interact. energy: -0.765 local terms energy: -182.564803 where: bonds (distance) C4'-P energy: -41.781 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -581.003655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.003655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.003655 (E_RNA) where: Base-Base interactions energy: -381.916 where: short stacking energy: -159.957 Base-Backbone interact. energy: -1.025 local terms energy: -198.063175 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -48.874 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -335.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.846476 (E_RNA) where: Base-Base interactions energy: -195.802 where: short stacking energy: -104.600 Base-Backbone interact. energy: -0.751 local terms energy: -139.293052 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -35.281 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -276.081688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.081688 (E_RNA) where: Base-Base interactions energy: -140.675 where: short stacking energy: -83.472 Base-Backbone interact. energy: 1.967 local terms energy: -137.374144 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -822.732045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.732045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.732045 (E_RNA) where: Base-Base interactions energy: -562.056 where: short stacking energy: -251.335 Base-Backbone interact. energy: -0.630 local terms energy: -260.045186 where: bonds (distance) C4'-P energy: -51.199 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -786.532423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.532423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.532423 (E_RNA) where: Base-Base interactions energy: -542.793 where: short stacking energy: -226.330 Base-Backbone interact. energy: -2.799 local terms energy: -240.941093 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -56.842 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -59.932 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.000000 Total energy: -775.169055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.169055 (E_RNA) where: Base-Base interactions energy: -543.276 where: short stacking energy: -225.960 Base-Backbone interact. energy: -1.455 local terms energy: -230.438004 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 0.000 (S_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: 39 Temperature: 1.050000 Total energy: -704.997509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.997509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.997509 (E_RNA) where: Base-Base interactions energy: -481.636 where: short stacking energy: -210.174 Base-Backbone interact. energy: -0.067 local terms energy: -223.293772 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -717.515352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.515352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.515352 (E_RNA) where: Base-Base interactions energy: -496.505 where: short stacking energy: -212.344 Base-Backbone interact. energy: -0.744 local terms energy: -220.266161 where: bonds (distance) C4'-P energy: -51.489 bonds (distance) P-C4' energy: -37.799 flat angles C4'-P-C4' energy: -44.194 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -693.465442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.465442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.465442 (E_RNA) where: Base-Base interactions energy: -465.850 where: short stacking energy: -201.373 Base-Backbone interact. energy: -0.369 local terms energy: -227.246327 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -55.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -581.251523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.251523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.251523 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -175.023 Base-Backbone interact. energy: 0.235 local terms energy: -187.026020 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -38.226 flat angles P-C4'-P energy: -37.708 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -555.976158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.976158 (E_RNA) where: Base-Base interactions energy: -374.601 where: short stacking energy: -168.683 Base-Backbone interact. energy: 1.138 local terms energy: -182.513165 where: bonds (distance) C4'-P energy: -35.244 bonds (distance) P-C4' energy: -35.151 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -252.333331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.333331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.333331 (E_RNA) where: Base-Base interactions energy: -120.175 where: short stacking energy: -76.512 Base-Backbone interact. energy: 0.773 local terms energy: -132.930863 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -316.977874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.977874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.977874 (E_RNA) where: Base-Base interactions energy: -160.327 where: short stacking energy: -83.652 Base-Backbone interact. energy: -0.741 local terms energy: -155.909710 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -38.355 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -816.811833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.811833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.811833 (E_RNA) where: Base-Base interactions energy: -553.566 where: short stacking energy: -238.465 Base-Backbone interact. energy: -1.265 local terms energy: -261.980204 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -65.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -800.304130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.304130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.304130 (E_RNA) where: Base-Base interactions energy: -542.254 where: short stacking energy: -243.090 Base-Backbone interact. energy: -0.523 local terms energy: -257.526784 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -54.209 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.000000 Total energy: -767.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.818069 (E_RNA) where: Base-Base interactions energy: -511.308 where: short stacking energy: -225.280 Base-Backbone interact. energy: 0.586 local terms energy: -257.096679 where: bonds (distance) C4'-P energy: -54.246 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_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: 40 Temperature: 1.050000 Total energy: -709.160803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.160803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160803 (E_RNA) where: Base-Base interactions energy: -485.205 where: short stacking energy: -211.840 Base-Backbone interact. energy: 1.277 local terms energy: -225.233045 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -61.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -727.489039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.489039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.489039 (E_RNA) where: Base-Base interactions energy: -492.985 where: short stacking energy: -207.620 Base-Backbone interact. energy: -2.139 local terms energy: -232.365544 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -59.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -657.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.693728 (E_RNA) where: Base-Base interactions energy: -441.054 where: short stacking energy: -190.828 Base-Backbone interact. energy: -2.555 local terms energy: -214.084508 where: bonds (distance) C4'-P energy: -40.716 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -53.587 Dist. restrs. and SS energy: 0.000 (S_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: -577.792540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.792540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792540 (E_RNA) where: Base-Base interactions energy: -387.378 where: short stacking energy: -165.244 Base-Backbone interact. energy: 3.138 local terms energy: -193.552290 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -572.105022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.105022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105022 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -165.865 Base-Backbone interact. energy: 0.858 local terms energy: -173.657876 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -317.019648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.019648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.019648 (E_RNA) where: Base-Base interactions energy: -169.118 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.874 local terms energy: -147.027958 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -37.423 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -200.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.252084 (E_RNA) where: Base-Base interactions energy: -71.242 where: short stacking energy: -53.850 Base-Backbone interact. energy: 0.815 local terms energy: -129.824917 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -820.716082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.716082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.716082 (E_RNA) where: Base-Base interactions energy: -559.651 where: short stacking energy: -245.154 Base-Backbone interact. energy: -0.926 local terms energy: -260.138573 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -45.108 tors. eta vs tors. theta energy: -67.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -812.131320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.131320 (E_RNA) where: Base-Base interactions energy: -555.326 where: short stacking energy: -258.166 Base-Backbone interact. energy: 0.126 local terms energy: -256.931251 where: bonds (distance) C4'-P energy: -49.786 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.000 (S_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: 41 Temperature: 1.000000 Total energy: -773.880908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.880908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.880908 (E_RNA) where: Base-Base interactions energy: -537.265 where: short stacking energy: -217.531 Base-Backbone interact. energy: -0.214 local terms energy: -236.401703 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -706.600520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.600520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.600520 (E_RNA) where: Base-Base interactions energy: -465.182 where: short stacking energy: -214.983 Base-Backbone interact. energy: -0.040 local terms energy: -241.377848 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -748.757596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.757596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.757596 (E_RNA) where: Base-Base interactions energy: -516.271 where: short stacking energy: -234.264 Base-Backbone interact. energy: -0.533 local terms energy: -231.953139 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -75.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -647.665548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.665548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.665548 (E_RNA) where: Base-Base interactions energy: -445.037 where: short stacking energy: -198.503 Base-Backbone interact. energy: 0.567 local terms energy: -203.195746 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -49.984 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.000 (S_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: -577.894524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.894524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.894524 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -154.974 Base-Backbone interact. energy: -1.604 local terms energy: -194.239336 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -570.032905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032905 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -178.950 Base-Backbone interact. energy: -0.232 local terms energy: -181.793787 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -313.746936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.746936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.746936 (E_RNA) where: Base-Base interactions energy: -158.602 where: short stacking energy: -106.554 Base-Backbone interact. energy: 0.803 local terms energy: -155.948500 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -10.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -202.786096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.786096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786096 (E_RNA) where: Base-Base interactions energy: -77.878 where: short stacking energy: -59.237 Base-Backbone interact. energy: 1.580 local terms energy: -126.487458 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: 6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -819.719272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.719272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.719272 (E_RNA) where: Base-Base interactions energy: -557.823 where: short stacking energy: -255.241 Base-Backbone interact. energy: 0.519 local terms energy: -262.414644 where: bonds (distance) C4'-P energy: -52.296 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -35.883 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -800.126001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.126001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.126001 (E_RNA) where: Base-Base interactions energy: -555.296 where: short stacking energy: -235.516 Base-Backbone interact. energy: -0.187 local terms energy: -244.643784 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -730.235181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.235181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.235181 (E_RNA) where: Base-Base interactions energy: -491.620 where: short stacking energy: -221.135 Base-Backbone interact. energy: -0.762 local terms energy: -237.852750 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.000 (S_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: 42 Temperature: 1.050000 Total energy: -732.061016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.061016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.061016 (E_RNA) where: Base-Base interactions energy: -493.908 where: short stacking energy: -215.603 Base-Backbone interact. energy: -1.237 local terms energy: -236.915905 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -53.318 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -713.231815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.231815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.231815 (E_RNA) where: Base-Base interactions energy: -490.318 where: short stacking energy: -229.656 Base-Backbone interact. energy: 0.874 local terms energy: -223.787782 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -37.686 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -65.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -639.502549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.502549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.502549 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -194.834 Base-Backbone interact. energy: -2.395 local terms energy: -221.080975 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -45.247 flat angles P-C4'-P energy: -36.856 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.000 (S_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: -563.409334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409334 (E_RNA) where: Base-Base interactions energy: -378.600 where: short stacking energy: -159.661 Base-Backbone interact. energy: -2.219 local terms energy: -182.590283 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -40.956 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -566.456964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.456964 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -188.997 Base-Backbone interact. energy: -0.198 local terms energy: -178.811441 where: bonds (distance) C4'-P energy: -36.062 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -280.118898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.118898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.118898 (E_RNA) where: Base-Base interactions energy: -132.098 where: short stacking energy: -83.345 Base-Backbone interact. energy: -0.389 local terms energy: -147.632127 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -8.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -232.673478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673478 (E_RNA) where: Base-Base interactions energy: -99.519 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.487 local terms energy: -132.667816 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -817.580919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.580919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.580919 (E_RNA) where: Base-Base interactions energy: -550.093 where: short stacking energy: -250.582 Base-Backbone interact. energy: -0.494 local terms energy: -266.993980 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -44.312 tors. eta vs tors. theta energy: -69.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -772.706786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.706786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.706786 (E_RNA) where: Base-Base interactions energy: -529.507 where: short stacking energy: -238.873 Base-Backbone interact. energy: -0.666 local terms energy: -242.533372 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -39.881 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -786.863704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.863704 (E_RNA) where: Base-Base interactions energy: -545.081 where: short stacking energy: -227.636 Base-Backbone interact. energy: -0.860 local terms energy: -240.922754 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -36.245 tors. eta vs tors. theta energy: -65.142 Dist. restrs. and SS energy: 0.000 (S_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: -731.138966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.138966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.138966 (E_RNA) where: Base-Base interactions energy: -490.881 where: short stacking energy: -215.447 Base-Backbone interact. energy: -2.396 local terms energy: -237.861832 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -61.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -701.213024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.213024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.213024 (E_RNA) where: Base-Base interactions energy: -472.133 where: short stacking energy: -203.445 Base-Backbone interact. energy: -0.507 local terms energy: -228.573359 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -54.337 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -58.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -672.039948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.039948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.039948 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -200.833 Base-Backbone interact. energy: -0.274 local terms energy: -217.903475 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -54.870 Dist. restrs. and SS energy: 0.000 (S_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: -581.750803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.750803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.750803 (E_RNA) where: Base-Base interactions energy: -383.845 where: short stacking energy: -161.182 Base-Backbone interact. energy: -1.666 local terms energy: -196.239948 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -50.287 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -543.035418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.035418 (E_RNA) where: Base-Base interactions energy: -366.670 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.837 local terms energy: -175.528876 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -287.460965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.460965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.460965 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -97.887 Base-Backbone interact. energy: -0.466 local terms energy: -135.339144 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -215.544104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.544104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.544104 (E_RNA) where: Base-Base interactions energy: -63.214 where: short stacking energy: -57.018 Base-Backbone interact. energy: -0.368 local terms energy: -151.961446 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: 7.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -817.910923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.910923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.910923 (E_RNA) where: Base-Base interactions energy: -550.309 where: short stacking energy: -261.897 Base-Backbone interact. energy: 1.263 local terms energy: -268.864964 where: bonds (distance) C4'-P energy: -54.487 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -781.308785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.308785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.308785 (E_RNA) where: Base-Base interactions energy: -535.844 where: short stacking energy: -232.186 Base-Backbone interact. energy: -1.812 local terms energy: -243.652771 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -69.269 Dist. restrs. and SS energy: 0.000 (S_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: 44 Temperature: 1.000000 Total energy: -764.585902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.585902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.585902 (E_RNA) where: Base-Base interactions energy: -535.165 where: short stacking energy: -202.771 Base-Backbone interact. energy: -0.933 local terms energy: -228.488292 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -62.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -773.471996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.471996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471996 (E_RNA) where: Base-Base interactions energy: -529.616 where: short stacking energy: -225.142 Base-Backbone interact. energy: -1.743 local terms energy: -242.113250 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -59.347 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -701.420290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.420290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.420290 (E_RNA) where: Base-Base interactions energy: -480.536 where: short stacking energy: -209.511 Base-Backbone interact. energy: -2.169 local terms energy: -218.715162 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -61.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -670.411221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.411221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.411221 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -193.830 Base-Backbone interact. energy: -2.045 local terms energy: -216.989685 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -44.015 flat angles C4'-P-C4' energy: -44.041 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -573.302282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.302282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.302282 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.226 local terms energy: -192.612599 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_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: 44 Temperature: 1.250000 Total energy: -587.888370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.888370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.888370 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -167.617 Base-Backbone interact. energy: 1.822 local terms energy: -191.945259 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -310.224577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224577 (E_RNA) where: Base-Base interactions energy: -167.469 where: short stacking energy: -87.795 Base-Backbone interact. energy: -1.226 local terms energy: -141.529231 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -206.501631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.501631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.501631 (E_RNA) where: Base-Base interactions energy: -75.095 where: short stacking energy: -61.384 Base-Backbone interact. energy: -2.213 local terms energy: -129.193376 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: 10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -815.046030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.046030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.046030 (E_RNA) where: Base-Base interactions energy: -544.423 where: short stacking energy: -250.460 Base-Backbone interact. energy: -0.170 local terms energy: -270.453505 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -56.266 flat angles P-C4'-P energy: -42.051 tors. eta vs tors. theta energy: -70.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -784.342978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.342978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.342978 (E_RNA) where: Base-Base interactions energy: -529.282 where: short stacking energy: -234.781 Base-Backbone interact. energy: -1.196 local terms energy: -253.865285 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 1.000000 Total energy: -776.872207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.872207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.872207 (E_RNA) where: Base-Base interactions energy: -543.598 where: short stacking energy: -225.578 Base-Backbone interact. energy: -0.676 local terms energy: -232.598336 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -46.280 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -713.791409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.791409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.791409 (E_RNA) where: Base-Base interactions energy: -478.450 where: short stacking energy: -207.982 Base-Backbone interact. energy: 2.485 local terms energy: -237.825699 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -50.427 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -53.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -731.753072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.753072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.753072 (E_RNA) where: Base-Base interactions energy: -523.239 where: short stacking energy: -228.418 Base-Backbone interact. energy: -1.758 local terms energy: -206.756266 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -58.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -670.161378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.161378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.161378 (E_RNA) where: Base-Base interactions energy: -462.722 where: short stacking energy: -186.175 Base-Backbone interact. energy: -1.491 local terms energy: -205.947668 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -606.384872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.384872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.384872 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -183.437 Base-Backbone interact. energy: -0.077 local terms energy: -188.009586 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -533.150002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.150002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.150002 (E_RNA) where: Base-Base interactions energy: -342.307 where: short stacking energy: -144.609 Base-Backbone interact. energy: -1.230 local terms energy: -189.612837 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -41.067 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -303.786466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.786466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.786466 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.024 local terms energy: -161.158921 where: bonds (distance) C4'-P energy: -42.692 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -224.947181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.947181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947181 (E_RNA) where: Base-Base interactions energy: -106.922 where: short stacking energy: -46.829 Base-Backbone interact. energy: -2.365 local terms energy: -115.660149 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 9.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -797.521803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.521803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.521803 (E_RNA) where: Base-Base interactions energy: -538.621 where: short stacking energy: -238.468 Base-Backbone interact. energy: -0.978 local terms energy: -257.922618 where: bonds (distance) C4'-P energy: -55.814 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -796.974102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.974102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.974102 (E_RNA) where: Base-Base interactions energy: -550.968 where: short stacking energy: -258.070 Base-Backbone interact. energy: -1.209 local terms energy: -244.797230 where: bonds (distance) C4'-P energy: -42.483 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -56.610 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -67.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -786.884061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.884061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.884061 (E_RNA) where: Base-Base interactions energy: -560.191 where: short stacking energy: -224.934 Base-Backbone interact. energy: 1.424 local terms energy: -228.116411 where: bonds (distance) C4'-P energy: -45.317 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -61.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -711.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.683914 (E_RNA) where: Base-Base interactions energy: -480.233 where: short stacking energy: -219.749 Base-Backbone interact. energy: -0.180 local terms energy: -231.271529 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -51.073 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -60.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -693.143815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.143815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.143815 (E_RNA) where: Base-Base interactions energy: -487.162 where: short stacking energy: -199.999 Base-Backbone interact. energy: -0.271 local terms energy: -205.710772 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -671.826938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.826938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.826938 (E_RNA) where: Base-Base interactions energy: -471.257 where: short stacking energy: -205.052 Base-Backbone interact. energy: -1.016 local terms energy: -199.553236 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -43.395 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -57.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -577.055284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055284 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -158.266 Base-Backbone interact. energy: 0.147 local terms energy: -210.193442 where: bonds (distance) C4'-P energy: -51.479 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.000 (S_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: 46 Temperature: 1.250000 Total energy: -558.089409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089409 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -173.387 Base-Backbone interact. energy: 2.912 local terms energy: -173.984094 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -225.329441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.329441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.329441 (E_RNA) where: Base-Base interactions energy: -76.742 where: short stacking energy: -62.855 Base-Backbone interact. energy: -1.254 local terms energy: -147.333805 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -210.786353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.786353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.786353 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -53.155 Base-Backbone interact. energy: -1.373 local terms energy: -149.728746 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: 6.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -793.467266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.467266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.467266 (E_RNA) where: Base-Base interactions energy: -533.665 where: short stacking energy: -241.553 Base-Backbone interact. energy: -0.334 local terms energy: -259.468276 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -45.967 flat angles C4'-P-C4' energy: -58.533 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -64.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -785.359534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.359534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.359534 (E_RNA) where: Base-Base interactions energy: -533.485 where: short stacking energy: -214.229 Base-Backbone interact. energy: -0.539 local terms energy: -251.336104 where: bonds (distance) C4'-P energy: -51.349 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -64.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -762.707652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.707652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.707652 (E_RNA) where: Base-Base interactions energy: -513.205 where: short stacking energy: -237.738 Base-Backbone interact. energy: -1.178 local terms energy: -248.324341 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -724.657136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.657136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.657136 (E_RNA) where: Base-Base interactions energy: -495.469 where: short stacking energy: -209.516 Base-Backbone interact. energy: -0.439 local terms energy: -228.748993 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -50.123 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -53.146 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 1.100000 Total energy: -686.789148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.789148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.789148 (E_RNA) where: Base-Base interactions energy: -463.511 where: short stacking energy: -199.554 Base-Backbone interact. energy: -1.963 local terms energy: -221.315516 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -695.034764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.034764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.034764 (E_RNA) where: Base-Base interactions energy: -475.818 where: short stacking energy: -226.678 Base-Backbone interact. energy: -0.445 local terms energy: -218.771433 where: bonds (distance) C4'-P energy: -40.605 bonds (distance) P-C4' energy: -48.085 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -52.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -589.486442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.486442 (E_RNA) where: Base-Base interactions energy: -395.440 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.833 local terms energy: -193.213221 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -34.218 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 1.250000 Total energy: -576.215028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.215028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.215028 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -175.839 Base-Backbone interact. energy: -1.922 local terms energy: -194.696442 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -47.533 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -228.952402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.952402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.952402 (E_RNA) where: Base-Base interactions energy: -88.824 where: short stacking energy: -67.126 Base-Backbone interact. energy: 0.525 local terms energy: -140.653681 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -215.451119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.451119 (E_RNA) where: Base-Base interactions energy: -75.097 where: short stacking energy: -75.797 Base-Backbone interact. energy: -1.421 local terms energy: -138.933096 where: bonds (distance) C4'-P energy: -37.884 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -821.994679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.994679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.994679 (E_RNA) where: Base-Base interactions energy: -558.601 where: short stacking energy: -228.857 Base-Backbone interact. energy: -2.164 local terms energy: -261.229661 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -55.920 flat angles C4'-P-C4' energy: -55.389 flat angles P-C4'-P energy: -37.392 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -786.799177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.799177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.799177 (E_RNA) where: Base-Base interactions energy: -539.313 where: short stacking energy: -245.476 Base-Backbone interact. energy: -2.110 local terms energy: -245.376632 where: bonds (distance) C4'-P energy: -42.252 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -71.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -769.665715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.665715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.665715 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -219.245 Base-Backbone interact. energy: -0.197 local terms energy: -242.748236 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -38.234 tors. eta vs tors. theta energy: -60.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -732.898966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.898966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.898966 (E_RNA) where: Base-Base interactions energy: -498.275 where: short stacking energy: -205.679 Base-Backbone interact. energy: 0.517 local terms energy: -235.141366 where: bonds (distance) C4'-P energy: -49.537 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -695.637153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.637153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.637153 (E_RNA) where: Base-Base interactions energy: -486.900 where: short stacking energy: -226.163 Base-Backbone interact. energy: -1.880 local terms energy: -206.857382 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -64.515 Dist. restrs. and SS energy: 0.000 (S_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: 48 Temperature: 1.150000 Total energy: -637.619204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.619204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.619204 (E_RNA) where: Base-Base interactions energy: -441.354 where: short stacking energy: -170.575 Base-Backbone interact. energy: -1.442 local terms energy: -194.823266 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -52.542 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_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: 48 Temperature: 1.200000 Total energy: -568.618406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618406 (E_RNA) where: Base-Base interactions energy: -359.822 where: short stacking energy: -161.809 Base-Backbone interact. energy: 0.360 local terms energy: -209.156424 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -50.787 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -553.264578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264578 (E_RNA) where: Base-Base interactions energy: -372.369 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.355 local terms energy: -180.540997 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -37.191 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -235.742665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.742665 (E_RNA) where: Base-Base interactions energy: -83.644 where: short stacking energy: -80.302 Base-Backbone interact. energy: 2.132 local terms energy: -154.231312 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -206.421023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.421023 (E_RNA) where: Base-Base interactions energy: -76.833 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.606 local terms energy: -128.981669 where: bonds (distance) C4'-P energy: -38.697 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: 7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -808.182299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.182299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.182299 (E_RNA) where: Base-Base interactions energy: -544.807 where: short stacking energy: -217.921 Base-Backbone interact. energy: -1.629 local terms energy: -261.746478 where: bonds (distance) C4'-P energy: -50.998 bonds (distance) P-C4' energy: -48.299 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -64.321 Dist. restrs. and SS energy: 0.000 (S_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: 49 Temperature: 0.950000 Total energy: -802.317110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.317110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.317110 (E_RNA) where: Base-Base interactions energy: -553.395 where: short stacking energy: -241.224 Base-Backbone interact. energy: -1.042 local terms energy: -247.880114 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -757.526945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.526945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.526945 (E_RNA) where: Base-Base interactions energy: -525.430 where: short stacking energy: -231.024 Base-Backbone interact. energy: -0.401 local terms energy: -231.696411 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -736.779735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.779735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.779735 (E_RNA) where: Base-Base interactions energy: -510.208 where: short stacking energy: -223.215 Base-Backbone interact. energy: 1.807 local terms energy: -228.378736 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -45.883 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -691.916010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.916010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.916010 (E_RNA) where: Base-Base interactions energy: -476.640 where: short stacking energy: -217.550 Base-Backbone interact. energy: -0.421 local terms energy: -214.854289 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.000 (S_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: 49 Temperature: 1.150000 Total energy: -656.879790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.879790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.879790 (E_RNA) where: Base-Base interactions energy: -460.197 where: short stacking energy: -190.719 Base-Backbone interact. energy: -2.459 local terms energy: -194.224154 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -36.275 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -593.274681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.274681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.274681 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -164.689 Base-Backbone interact. energy: -1.491 local terms energy: -205.712005 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -514.813726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.813726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813726 (E_RNA) where: Base-Base interactions energy: -333.458 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.836 local terms energy: -180.520617 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -42.008 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -274.668852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.668852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.668852 (E_RNA) where: Base-Base interactions energy: -103.890 where: short stacking energy: -77.239 Base-Backbone interact. energy: -1.469 local terms energy: -169.310004 where: bonds (distance) C4'-P energy: -51.433 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -40.187 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -243.410316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.410316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.410316 (E_RNA) where: Base-Base interactions energy: -110.564 where: short stacking energy: -89.127 Base-Backbone interact. energy: -1.787 local terms energy: -131.059123 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -793.882178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.882178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.882178 (E_RNA) where: Base-Base interactions energy: -535.146 where: short stacking energy: -248.533 Base-Backbone interact. energy: -0.613 local terms energy: -258.123415 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -39.475 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_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: 50 Temperature: 0.950000 Total energy: -808.963989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.963989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.963989 (E_RNA) where: Base-Base interactions energy: -560.729 where: short stacking energy: -235.107 Base-Backbone interact. energy: -1.299 local terms energy: -246.935833 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -54.969 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -66.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -754.301133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.301133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.301133 (E_RNA) where: Base-Base interactions energy: -523.164 where: short stacking energy: -205.415 Base-Backbone interact. energy: -1.640 local terms energy: -229.497300 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -54.975 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -736.275096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.275096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.275096 (E_RNA) where: Base-Base interactions energy: -495.781 where: short stacking energy: -214.609 Base-Backbone interact. energy: -0.866 local terms energy: -239.627552 where: bonds (distance) C4'-P energy: -52.970 bonds (distance) P-C4' energy: -51.406 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -700.101388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.101388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.101388 (E_RNA) where: Base-Base interactions energy: -482.023 where: short stacking energy: -205.551 Base-Backbone interact. energy: -0.711 local terms energy: -217.367768 where: bonds (distance) C4'-P energy: -48.799 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -57.656 Dist. restrs. and SS energy: 0.000 (S_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: 50 Temperature: 1.150000 Total energy: -680.867524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.867524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.867524 (E_RNA) where: Base-Base interactions energy: -457.314 where: short stacking energy: -204.956 Base-Backbone interact. energy: -3.638 local terms energy: -219.915818 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -52.786 Dist. restrs. and SS energy: 0.000 (S_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: 50 Temperature: 1.200000 Total energy: -553.081794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.081794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.081794 (E_RNA) where: Base-Base interactions energy: -365.809 where: short stacking energy: -158.304 Base-Backbone interact. energy: 0.175 local terms energy: -187.448476 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -532.104491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.104491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.104491 (E_RNA) where: Base-Base interactions energy: -339.479 where: short stacking energy: -132.122 Base-Backbone interact. energy: 1.463 local terms energy: -194.087681 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -242.421893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.421893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.421893 (E_RNA) where: Base-Base interactions energy: -111.454 where: short stacking energy: -65.328 Base-Backbone interact. energy: -0.518 local terms energy: -130.449732 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: 4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -357.050275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.050275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.050275 (E_RNA) where: Base-Base interactions energy: -204.225 where: short stacking energy: -107.124 Base-Backbone interact. energy: 0.619 local terms energy: -153.444269 where: bonds (distance) C4'-P energy: -37.165 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -802.921556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.921556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.921556 (E_RNA) where: Base-Base interactions energy: -541.333 where: short stacking energy: -237.247 Base-Backbone interact. energy: 0.335 local terms energy: -261.923572 where: bonds (distance) C4'-P energy: -43.247 bonds (distance) P-C4' energy: -50.625 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -69.594 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 0.950000 Total energy: -788.428059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.428059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.428059 (E_RNA) where: Base-Base interactions energy: -545.699 where: short stacking energy: -237.183 Base-Backbone interact. energy: -2.121 local terms energy: -240.608010 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -61.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -743.911620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.911620 (E_RNA) where: Base-Base interactions energy: -524.534 where: short stacking energy: -218.682 Base-Backbone interact. energy: -1.466 local terms energy: -217.911826 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -747.788435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.788435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.788435 (E_RNA) where: Base-Base interactions energy: -511.169 where: short stacking energy: -221.043 Base-Backbone interact. energy: -0.387 local terms energy: -236.232879 where: bonds (distance) C4'-P energy: -49.368 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -46.827 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -57.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -680.376994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.376994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.376994 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -207.792 Base-Backbone interact. energy: -1.108 local terms energy: -224.188409 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 1.150000 Total energy: -689.459408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.459408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.459408 (E_RNA) where: Base-Base interactions energy: -463.920 where: short stacking energy: -209.488 Base-Backbone interact. energy: -0.700 local terms energy: -224.839607 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -57.225 Dist. restrs. and SS energy: 0.000 (S_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: 51 Temperature: 1.200000 Total energy: -629.017928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.017928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.017928 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.580 local terms energy: -212.659967 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -573.346835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.346835 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -169.133 Base-Backbone interact. energy: -1.027 local terms energy: -184.010708 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -41.090 flat angles C4'-P-C4' energy: -39.964 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -227.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.596572 (E_RNA) where: Base-Base interactions energy: -89.207 where: short stacking energy: -57.041 Base-Backbone interact. energy: -1.461 local terms energy: -136.928986 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: 9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -354.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183022 (E_RNA) where: Base-Base interactions energy: -221.660 where: short stacking energy: -104.740 Base-Backbone interact. energy: 2.916 local terms energy: -135.438927 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 0.900000 Total energy: -816.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.897809 (E_RNA) where: Base-Base interactions energy: -550.093 where: short stacking energy: -232.138 Base-Backbone interact. energy: 1.734 local terms energy: -268.539212 where: bonds (distance) C4'-P energy: -56.710 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -42.526 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -806.406881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.406881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.406881 (E_RNA) where: Base-Base interactions energy: -555.568 where: short stacking energy: -241.996 Base-Backbone interact. energy: 0.060 local terms energy: -250.899235 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -52.893 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -67.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -782.168797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.168797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.168797 (E_RNA) where: Base-Base interactions energy: -538.839 where: short stacking energy: -237.890 Base-Backbone interact. energy: -0.275 local terms energy: -243.055167 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -40.488 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -714.631466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.631466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.631466 (E_RNA) where: Base-Base interactions energy: -484.344 where: short stacking energy: -215.640 Base-Backbone interact. energy: 0.175 local terms energy: -230.462310 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.000 (S_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: 52 Temperature: 1.100000 Total energy: -712.250677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.250677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.250677 (E_RNA) where: Base-Base interactions energy: -472.998 where: short stacking energy: -210.031 Base-Backbone interact. energy: -2.271 local terms energy: -236.982040 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -64.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -699.997527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.997527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.997527 (E_RNA) where: Base-Base interactions energy: -468.612 where: short stacking energy: -215.897 Base-Backbone interact. energy: -0.782 local terms energy: -230.604216 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -544.435626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.435626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435626 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -150.625 Base-Backbone interact. energy: -2.283 local terms energy: -186.481123 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -552.070499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.070499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070499 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.598 local terms energy: -175.418854 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -333.880911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.880911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.880911 (E_RNA) where: Base-Base interactions energy: -175.769 where: short stacking energy: -91.922 Base-Backbone interact. energy: 2.852 local terms energy: -160.963969 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -233.183347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.183347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.183347 (E_RNA) where: Base-Base interactions energy: -92.432 where: short stacking energy: -60.497 Base-Backbone interact. energy: 0.299 local terms energy: -141.050292 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_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: 53 Temperature: 0.900000 Total energy: -833.348799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.348799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.348799 (E_RNA) where: Base-Base interactions energy: -580.308 where: short stacking energy: -245.103 Base-Backbone interact. energy: -2.530 local terms energy: -250.510601 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -65.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -802.585056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.585056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.585056 (E_RNA) where: Base-Base interactions energy: -553.383 where: short stacking energy: -230.417 Base-Backbone interact. energy: 0.365 local terms energy: -249.567190 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -46.744 flat angles C4'-P-C4' energy: -54.138 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -66.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -777.740279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.740279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.740279 (E_RNA) where: Base-Base interactions energy: -526.603 where: short stacking energy: -235.856 Base-Backbone interact. energy: 1.282 local terms energy: -252.419145 where: bonds (distance) C4'-P energy: -36.684 bonds (distance) P-C4' energy: -51.884 flat angles C4'-P-C4' energy: -57.365 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -68.875 Dist. restrs. and SS energy: 0.000 (S_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: 53 Temperature: 1.050000 Total energy: -738.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.473622 (E_RNA) where: Base-Base interactions energy: -512.978 where: short stacking energy: -229.262 Base-Backbone interact. energy: -1.223 local terms energy: -224.272187 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -64.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -679.596164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.596164 (E_RNA) where: Base-Base interactions energy: -478.613 where: short stacking energy: -215.307 Base-Backbone interact. energy: 0.195 local terms energy: -201.177755 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -666.399232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.399232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.399232 (E_RNA) where: Base-Base interactions energy: -459.563 where: short stacking energy: -188.257 Base-Backbone interact. energy: -0.938 local terms energy: -205.897955 where: bonds (distance) C4'-P energy: -35.286 bonds (distance) P-C4' energy: -55.564 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -534.312339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.312339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312339 (E_RNA) where: Base-Base interactions energy: -356.721 where: short stacking energy: -133.867 Base-Backbone interact. energy: -1.259 local terms energy: -176.331754 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -571.089828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.089828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.089828 (E_RNA) where: Base-Base interactions energy: -381.361 where: short stacking energy: -159.457 Base-Backbone interact. energy: -1.363 local terms energy: -188.365869 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -393.699404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.699404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.699404 (E_RNA) where: Base-Base interactions energy: -237.969 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.178 local terms energy: -155.552466 where: bonds (distance) C4'-P energy: -37.416 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -213.238287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.238287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.238287 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -63.945 Base-Backbone interact. energy: -0.446 local terms energy: -148.022269 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -835.280999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.280999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.280999 (E_RNA) where: Base-Base interactions energy: -577.070 where: short stacking energy: -234.812 Base-Backbone interact. energy: -0.980 local terms energy: -257.230607 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -55.351 flat angles C4'-P-C4' energy: -58.181 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -815.500691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.500691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.500691 (E_RNA) where: Base-Base interactions energy: -563.827 where: short stacking energy: -237.071 Base-Backbone interact. energy: -1.171 local terms energy: -250.502493 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -42.886 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -794.973544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.973544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.973544 (E_RNA) where: Base-Base interactions energy: -540.566 where: short stacking energy: -244.127 Base-Backbone interact. energy: -1.088 local terms energy: -253.319953 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -34.973 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: 0.000 (S_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: 54 Temperature: 1.050000 Total energy: -723.836653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.836653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.836653 (E_RNA) where: Base-Base interactions energy: -497.296 where: short stacking energy: -221.405 Base-Backbone interact. energy: -1.493 local terms energy: -225.047520 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -67.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -734.818233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.818233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.818233 (E_RNA) where: Base-Base interactions energy: -500.769 where: short stacking energy: -236.123 Base-Backbone interact. energy: -0.289 local terms energy: -233.760622 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -52.013 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -63.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -670.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.282630 (E_RNA) where: Base-Base interactions energy: -453.623 where: short stacking energy: -204.675 Base-Backbone interact. energy: 1.209 local terms energy: -217.868467 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -43.823 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_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: 54 Temperature: 1.200000 Total energy: -591.590339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590339 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.455 local terms energy: -205.606643 where: bonds (distance) C4'-P energy: -48.741 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -28.776 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -543.216930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.216930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216930 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -159.526 Base-Backbone interact. energy: -2.384 local terms energy: -188.077404 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -38.807 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -436.146481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.146481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.146481 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -137.014 Base-Backbone interact. energy: 0.471 local terms energy: -170.485537 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -225.082425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082425 (E_RNA) where: Base-Base interactions energy: -99.566 where: short stacking energy: -59.011 Base-Backbone interact. energy: -2.173 local terms energy: -123.343913 where: bonds (distance) C4'-P energy: -34.270 bonds (distance) P-C4' energy: -39.007 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: 4.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -842.824331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.824331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.824331 (E_RNA) where: Base-Base interactions energy: -581.080 where: short stacking energy: -237.429 Base-Backbone interact. energy: -1.964 local terms energy: -259.779910 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -52.570 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -808.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.097339 (E_RNA) where: Base-Base interactions energy: -551.366 where: short stacking energy: -258.889 Base-Backbone interact. energy: -0.458 local terms energy: -256.273351 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -52.504 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -74.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -779.883445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.883445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.883445 (E_RNA) where: Base-Base interactions energy: -523.986 where: short stacking energy: -243.149 Base-Backbone interact. energy: -0.908 local terms energy: -254.989320 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.000 (S_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: 55 Temperature: 1.050000 Total energy: -751.770877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.770877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.770877 (E_RNA) where: Base-Base interactions energy: -509.962 where: short stacking energy: -219.295 Base-Backbone interact. energy: -2.159 local terms energy: -239.649507 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -711.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.611328 (E_RNA) where: Base-Base interactions energy: -480.843 where: short stacking energy: -219.531 Base-Backbone interact. energy: -2.636 local terms energy: -228.132455 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -63.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -669.160696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.160696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.160696 (E_RNA) where: Base-Base interactions energy: -471.054 where: short stacking energy: -184.789 Base-Backbone interact. energy: -1.256 local terms energy: -196.850750 where: bonds (distance) C4'-P energy: -36.375 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -592.527802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527802 (E_RNA) where: Base-Base interactions energy: -403.537 where: short stacking energy: -181.517 Base-Backbone interact. energy: -1.381 local terms energy: -187.609792 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -51.484 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -33.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -522.882684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.882684 (E_RNA) where: Base-Base interactions energy: -344.158 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.903 local terms energy: -177.821654 where: bonds (distance) C4'-P energy: -40.394 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -409.842926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.842926 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -121.570 Base-Backbone interact. energy: -2.047 local terms energy: -159.994358 where: bonds (distance) C4'-P energy: -35.544 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -221.279713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.279713 (E_RNA) where: Base-Base interactions energy: -91.227 where: short stacking energy: -66.948 Base-Backbone interact. energy: 0.300 local terms energy: -130.352300 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: 4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -799.207627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.207627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.207627 (E_RNA) where: Base-Base interactions energy: -535.713 where: short stacking energy: -244.718 Base-Backbone interact. energy: -0.520 local terms energy: -262.974991 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -59.135 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -811.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.139836 (E_RNA) where: Base-Base interactions energy: -576.292 where: short stacking energy: -231.376 Base-Backbone interact. energy: -0.925 local terms energy: -233.922857 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -52.848 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 0.000 (S_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: 56 Temperature: 1.000000 Total energy: -771.469488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.469488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.469488 (E_RNA) where: Base-Base interactions energy: -517.753 where: short stacking energy: -234.389 Base-Backbone interact. energy: -1.018 local terms energy: -252.697785 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -72.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -727.884781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.884781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.884781 (E_RNA) where: Base-Base interactions energy: -500.685 where: short stacking energy: -233.116 Base-Backbone interact. energy: 0.528 local terms energy: -227.727468 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -46.920 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -63.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -726.123130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.123130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.123130 (E_RNA) where: Base-Base interactions energy: -481.023 where: short stacking energy: -221.098 Base-Backbone interact. energy: -1.253 local terms energy: -243.846838 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -53.616 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -671.896526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.896526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.896526 (E_RNA) where: Base-Base interactions energy: -447.096 where: short stacking energy: -200.916 Base-Backbone interact. energy: -0.711 local terms energy: -224.089750 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_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: 56 Temperature: 1.200000 Total energy: -609.553313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.553313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.553313 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.928 local terms energy: -221.628192 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -510.335820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.335820 (E_RNA) where: Base-Base interactions energy: -334.790 where: short stacking energy: -146.844 Base-Backbone interact. energy: 0.688 local terms energy: -176.234155 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -42.200 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -431.081061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.081061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.081061 (E_RNA) where: Base-Base interactions energy: -259.611 where: short stacking energy: -114.007 Base-Backbone interact. energy: -2.435 local terms energy: -169.035249 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -14.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -205.578593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.578593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.578593 (E_RNA) where: Base-Base interactions energy: -75.324 where: short stacking energy: -64.848 Base-Backbone interact. energy: -1.833 local terms energy: -128.421349 where: bonds (distance) C4'-P energy: -40.784 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: 7.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -809.069911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.069911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.069911 (E_RNA) where: Base-Base interactions energy: -549.837 where: short stacking energy: -246.278 Base-Backbone interact. energy: 0.651 local terms energy: -259.883999 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -40.800 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -832.749560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.749560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.749560 (E_RNA) where: Base-Base interactions energy: -572.837 where: short stacking energy: -250.105 Base-Backbone interact. energy: -1.978 local terms energy: -257.934594 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -68.307 Dist. restrs. and SS energy: 0.000 (S_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: 57 Temperature: 1.000000 Total energy: -772.687798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.687798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.687798 (E_RNA) where: Base-Base interactions energy: -520.988 where: short stacking energy: -224.197 Base-Backbone interact. energy: -0.781 local terms energy: -250.918956 where: bonds (distance) C4'-P energy: -50.523 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -60.716 Dist. restrs. and SS energy: 0.000 (S_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: 57 Temperature: 1.050000 Total energy: -727.539897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.539897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.539897 (E_RNA) where: Base-Base interactions energy: -496.678 where: short stacking energy: -215.699 Base-Backbone interact. energy: -1.547 local terms energy: -229.314381 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -37.995 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -31.508 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -737.143346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.143346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.143346 (E_RNA) where: Base-Base interactions energy: -490.054 where: short stacking energy: -226.521 Base-Backbone interact. energy: -1.237 local terms energy: -245.852750 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -66.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -672.866268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.866268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.866268 (E_RNA) where: Base-Base interactions energy: -450.688 where: short stacking energy: -194.389 Base-Backbone interact. energy: -0.506 local terms energy: -221.672454 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -566.842146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.842146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842146 (E_RNA) where: Base-Base interactions energy: -369.683 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.821 local terms energy: -196.337944 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -33.484 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -518.473955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.473955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473955 (E_RNA) where: Base-Base interactions energy: -326.586 where: short stacking energy: -152.367 Base-Backbone interact. energy: 0.119 local terms energy: -192.006637 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -398.216606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.216606 (E_RNA) where: Base-Base interactions energy: -243.228 where: short stacking energy: -116.166 Base-Backbone interact. energy: -1.927 local terms energy: -153.061551 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -10.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -198.786565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.786565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.786565 (E_RNA) where: Base-Base interactions energy: -49.227 where: short stacking energy: -38.068 Base-Backbone interact. energy: 4.894 local terms energy: -154.454060 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -813.682037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.682037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.682037 (E_RNA) where: Base-Base interactions energy: -563.445 where: short stacking energy: -224.785 Base-Backbone interact. energy: -2.028 local terms energy: -248.208425 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -51.851 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -66.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -792.453774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.453774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.453774 (E_RNA) where: Base-Base interactions energy: -546.043 where: short stacking energy: -239.496 Base-Backbone interact. energy: -0.624 local terms energy: -245.786585 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 0.000 (S_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: 58 Temperature: 1.000000 Total energy: -774.500370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.500370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.500370 (E_RNA) where: Base-Base interactions energy: -528.425 where: short stacking energy: -218.586 Base-Backbone interact. energy: -1.062 local terms energy: -245.012942 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -46.673 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -32.061 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.000 (S_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: 58 Temperature: 1.050000 Total energy: -706.493287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.493287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.493287 (E_RNA) where: Base-Base interactions energy: -483.201 where: short stacking energy: -193.391 Base-Backbone interact. energy: -1.366 local terms energy: -221.926885 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -47.829 flat angles C4'-P-C4' energy: -49.201 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -714.117837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.117837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.117837 (E_RNA) where: Base-Base interactions energy: -488.234 where: short stacking energy: -214.907 Base-Backbone interact. energy: -1.338 local terms energy: -224.545502 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -659.853827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.853827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.853827 (E_RNA) where: Base-Base interactions energy: -445.310 where: short stacking energy: -191.815 Base-Backbone interact. energy: -0.777 local terms energy: -213.767273 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945275 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.413 local terms energy: -177.701079 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -568.061833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.061833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061833 (E_RNA) where: Base-Base interactions energy: -378.822 where: short stacking energy: -158.171 Base-Backbone interact. energy: -1.591 local terms energy: -187.649546 where: bonds (distance) C4'-P energy: -36.953 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -307.887567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887567 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -89.441 Base-Backbone interact. energy: -0.986 local terms energy: -141.891325 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -222.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.779991 (E_RNA) where: Base-Base interactions energy: -75.164 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.304 local terms energy: -147.312676 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: 4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -825.076455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.076455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.076455 (E_RNA) where: Base-Base interactions energy: -573.688 where: short stacking energy: -246.976 Base-Backbone interact. energy: -2.306 local terms energy: -249.083032 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -68.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -790.571095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.571095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.571095 (E_RNA) where: Base-Base interactions energy: -535.972 where: short stacking energy: -246.249 Base-Backbone interact. energy: 0.301 local terms energy: -254.900786 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -73.441 Dist. restrs. and SS energy: 0.000 (S_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: 59 Temperature: 1.000000 Total energy: -781.261739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.261739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.261739 (E_RNA) where: Base-Base interactions energy: -550.048 where: short stacking energy: -229.184 Base-Backbone interact. energy: -1.423 local terms energy: -229.791245 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_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: 59 Temperature: 1.050000 Total energy: -723.551824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.551824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.551824 (E_RNA) where: Base-Base interactions energy: -485.863 where: short stacking energy: -210.785 Base-Backbone interact. energy: -1.149 local terms energy: -236.539476 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -32.201 tors. eta vs tors. theta energy: -64.424 Dist. restrs. and SS energy: 0.000 (S_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: 59 Temperature: 1.100000 Total energy: -731.048006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.048006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.048006 (E_RNA) where: Base-Base interactions energy: -501.299 where: short stacking energy: -227.236 Base-Backbone interact. energy: 0.651 local terms energy: -230.399717 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -647.864939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.864939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.864939 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -201.190 Base-Backbone interact. energy: -0.833 local terms energy: -201.079036 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -37.041 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -559.606689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.606689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606689 (E_RNA) where: Base-Base interactions energy: -386.103 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.009 local terms energy: -173.494428 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -560.176262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.176262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.176262 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -156.942 Base-Backbone interact. energy: -0.540 local terms energy: -188.670223 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -329.669049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.669049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.669049 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -89.944 Base-Backbone interact. energy: 0.010 local terms energy: -131.635273 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -16.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -232.110840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.110840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.110840 (E_RNA) where: Base-Base interactions energy: -87.661 where: short stacking energy: -74.109 Base-Backbone interact. energy: 1.182 local terms energy: -145.632209 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -38.129 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -809.288208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.288208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.288208 (E_RNA) where: Base-Base interactions energy: -555.434 where: short stacking energy: -237.339 Base-Backbone interact. energy: -2.897 local terms energy: -250.956853 where: bonds (distance) C4'-P energy: -48.058 bonds (distance) P-C4' energy: -47.344 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -779.204204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.204204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.204204 (E_RNA) where: Base-Base interactions energy: -524.809 where: short stacking energy: -237.286 Base-Backbone interact. energy: -1.712 local terms energy: -252.683180 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -57.501 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.000 (S_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: 60 Temperature: 1.000000 Total energy: -749.418798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.418798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.418798 (E_RNA) where: Base-Base interactions energy: -528.514 where: short stacking energy: -230.587 Base-Backbone interact. energy: -0.345 local terms energy: -220.559309 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -59.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -716.066407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.066407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.066407 (E_RNA) where: Base-Base interactions energy: -490.173 where: short stacking energy: -203.303 Base-Backbone interact. energy: -1.324 local terms energy: -224.569736 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -681.538837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.538837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.538837 (E_RNA) where: Base-Base interactions energy: -450.670 where: short stacking energy: -197.723 Base-Backbone interact. energy: -0.901 local terms energy: -229.968288 where: bonds (distance) C4'-P energy: -49.994 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -661.235763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.235763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.235763 (E_RNA) where: Base-Base interactions energy: -452.237 where: short stacking energy: -200.452 Base-Backbone interact. energy: -3.111 local terms energy: -205.887497 where: bonds (distance) C4'-P energy: -39.322 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -54.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -616.552606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.552606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.552606 (E_RNA) where: Base-Base interactions energy: -428.158 where: short stacking energy: -179.434 Base-Backbone interact. energy: 0.099 local terms energy: -188.493538 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -543.254609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.254609 (E_RNA) where: Base-Base interactions energy: -372.880 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.369 local terms energy: -170.006118 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -40.727 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -315.942597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.942597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.942597 (E_RNA) where: Base-Base interactions energy: -148.809 where: short stacking energy: -79.588 Base-Backbone interact. energy: -0.912 local terms energy: -166.221553 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -246.317728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.317728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.317728 (E_RNA) where: Base-Base interactions energy: -117.535 where: short stacking energy: -81.323 Base-Backbone interact. energy: 0.032 local terms energy: -128.814285 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: 3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -825.452719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.452719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.452719 (E_RNA) where: Base-Base interactions energy: -554.444 where: short stacking energy: -235.010 Base-Backbone interact. energy: -0.354 local terms energy: -270.654826 where: bonds (distance) C4'-P energy: -53.583 bonds (distance) P-C4' energy: -50.254 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -75.184 Dist. restrs. and SS energy: 0.000 (S_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: 61 Temperature: 0.950000 Total energy: -771.953910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.953910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.953910 (E_RNA) where: Base-Base interactions energy: -530.729 where: short stacking energy: -214.605 Base-Backbone interact. energy: -0.761 local terms energy: -240.464338 where: bonds (distance) C4'-P energy: -51.811 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -55.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -772.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.539742 (E_RNA) where: Base-Base interactions energy: -518.383 where: short stacking energy: -235.414 Base-Backbone interact. energy: -0.767 local terms energy: -253.389530 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 0.000 (S_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: 61 Temperature: 1.050000 Total energy: -711.408806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.408806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.408806 (E_RNA) where: Base-Base interactions energy: -483.360 where: short stacking energy: -200.352 Base-Backbone interact. energy: -0.700 local terms energy: -227.348358 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -55.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -678.535737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.535737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.535737 (E_RNA) where: Base-Base interactions energy: -466.755 where: short stacking energy: -187.146 Base-Backbone interact. energy: -1.767 local terms energy: -210.013492 where: bonds (distance) C4'-P energy: -41.681 bonds (distance) P-C4' energy: -40.072 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -657.445051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.445051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.445051 (E_RNA) where: Base-Base interactions energy: -440.666 where: short stacking energy: -191.221 Base-Backbone interact. energy: 1.055 local terms energy: -217.834239 where: bonds (distance) C4'-P energy: -33.840 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -605.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.803371 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -184.442 Base-Backbone interact. energy: -0.755 local terms energy: -196.874268 where: bonds (distance) C4'-P energy: -50.051 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -538.188162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.188162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.188162 (E_RNA) where: Base-Base interactions energy: -356.276 where: short stacking energy: -162.823 Base-Backbone interact. energy: -0.074 local terms energy: -181.838496 where: bonds (distance) C4'-P energy: -34.280 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -274.183305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.183305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.183305 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -80.691 Base-Backbone interact. energy: -0.524 local terms energy: -136.054414 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -36.349 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -205.445031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.445031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.445031 (E_RNA) where: Base-Base interactions energy: -73.564 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.423 local terms energy: -131.458514 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -814.913807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.913807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.913807 (E_RNA) where: Base-Base interactions energy: -561.994 where: short stacking energy: -236.551 Base-Backbone interact. energy: -2.797 local terms energy: -250.122677 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -43.692 tors. eta vs tors. theta energy: -65.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -789.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011556 (E_RNA) where: Base-Base interactions energy: -531.237 where: short stacking energy: -217.153 Base-Backbone interact. energy: -0.372 local terms energy: -257.401978 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -63.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -758.783665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.783665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.783665 (E_RNA) where: Base-Base interactions energy: -517.568 where: short stacking energy: -228.202 Base-Backbone interact. energy: -0.906 local terms energy: -240.309295 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -38.292 tors. eta vs tors. theta energy: -59.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -706.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.159374 (E_RNA) where: Base-Base interactions energy: -477.163 where: short stacking energy: -207.354 Base-Backbone interact. energy: 3.744 local terms energy: -232.740238 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -48.168 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -33.966 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.000 (S_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: -678.507844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.507844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.507844 (E_RNA) where: Base-Base interactions energy: -464.395 where: short stacking energy: -204.501 Base-Backbone interact. energy: -2.424 local terms energy: -211.688278 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -669.313047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.313047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.313047 (E_RNA) where: Base-Base interactions energy: -462.419 where: short stacking energy: -191.818 Base-Backbone interact. energy: -2.159 local terms energy: -204.734265 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -620.388776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.388776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.388776 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -172.531 Base-Backbone interact. energy: 4.660 local terms energy: -196.120436 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -38.382 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -510.505153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.505153 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -155.256 Base-Backbone interact. energy: 0.922 local terms energy: -173.729445 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -231.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.251322 (E_RNA) where: Base-Base interactions energy: -85.935 where: short stacking energy: -77.467 Base-Backbone interact. energy: 0.220 local terms energy: -145.535428 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: 7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -295.705352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.705352 (E_RNA) where: Base-Base interactions energy: -161.989 where: short stacking energy: -86.353 Base-Backbone interact. energy: -0.169 local terms energy: -133.546883 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -811.987214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.987214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.987214 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -237.375 Base-Backbone interact. energy: -1.433 local terms energy: -247.872382 where: bonds (distance) C4'-P energy: -45.653 bonds (distance) P-C4' energy: -48.275 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -34.506 tors. eta vs tors. theta energy: -66.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -790.376904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.376904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.376904 (E_RNA) where: Base-Base interactions energy: -538.866 where: short stacking energy: -247.563 Base-Backbone interact. energy: -0.340 local terms energy: -251.171275 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -52.644 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -772.895552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.895552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.895552 (E_RNA) where: Base-Base interactions energy: -524.135 where: short stacking energy: -252.741 Base-Backbone interact. energy: -0.065 local terms energy: -248.695651 where: bonds (distance) C4'-P energy: -44.159 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -57.259 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -67.581 Dist. restrs. and SS energy: 0.000 (S_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: -721.404111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.404111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.404111 (E_RNA) where: Base-Base interactions energy: -488.923 where: short stacking energy: -210.086 Base-Backbone interact. energy: -0.735 local terms energy: -231.745845 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -699.704355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.704355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.704355 (E_RNA) where: Base-Base interactions energy: -481.625 where: short stacking energy: -204.211 Base-Backbone interact. energy: 1.480 local terms energy: -219.559129 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -60.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -622.701657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.701657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.701657 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -189.740 Base-Backbone interact. energy: 0.037 local terms energy: -211.838914 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -597.459592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.459592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.459592 (E_RNA) where: Base-Base interactions energy: -391.743 where: short stacking energy: -177.641 Base-Backbone interact. energy: -0.527 local terms energy: -205.190199 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -494.873595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873595 (E_RNA) where: Base-Base interactions energy: -312.268 where: short stacking energy: -134.016 Base-Backbone interact. energy: -1.078 local terms energy: -181.528081 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -37.606 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -228.637295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.637295 (E_RNA) where: Base-Base interactions energy: -80.129 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.030 local terms energy: -148.478661 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -39.559 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -303.217551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.217551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.217551 (E_RNA) where: Base-Base interactions energy: -155.125 where: short stacking energy: -81.434 Base-Backbone interact. energy: 0.035 local terms energy: -148.126880 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -41.390 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: 8.647 Dist. restrs. and SS energy: 0.000 (S_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: 64 Temperature: 0.900000 Total energy: -814.579076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.579076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.579076 (E_RNA) where: Base-Base interactions energy: -555.511 where: short stacking energy: -232.427 Base-Backbone interact. energy: -2.016 local terms energy: -257.051930 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -36.328 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_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: -799.175544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.175544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.175544 (E_RNA) where: Base-Base interactions energy: -535.242 where: short stacking energy: -255.473 Base-Backbone interact. energy: -1.365 local terms energy: -262.567951 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -53.678 flat angles P-C4'-P energy: -38.388 tors. eta vs tors. theta energy: -72.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -757.865789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.865789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.865789 (E_RNA) where: Base-Base interactions energy: -510.370 where: short stacking energy: -240.700 Base-Backbone interact. energy: -0.439 local terms energy: -247.057636 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -67.801 Dist. restrs. and SS energy: 0.000 (S_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: -715.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.971641 (E_RNA) where: Base-Base interactions energy: -479.579 where: short stacking energy: -200.237 Base-Backbone interact. energy: -1.216 local terms energy: -235.176040 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -55.710 flat angles P-C4'-P energy: -38.984 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -725.957732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.957732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.957732 (E_RNA) where: Base-Base interactions energy: -501.895 where: short stacking energy: -211.101 Base-Backbone interact. energy: -2.081 local terms energy: -221.982498 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -62.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -671.456449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.456449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.456449 (E_RNA) where: Base-Base interactions energy: -451.323 where: short stacking energy: -191.194 Base-Backbone interact. energy: -0.016 local terms energy: -220.117530 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -53.499 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -612.284269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.284269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.284269 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -190.309 Base-Backbone interact. energy: -0.766 local terms energy: -204.795721 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -39.001 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -33.135 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -490.924559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.924559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924559 (E_RNA) where: Base-Base interactions energy: -318.987 where: short stacking energy: -134.405 Base-Backbone interact. energy: 0.568 local terms energy: -172.505794 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -348.280680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.280680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.280680 (E_RNA) where: Base-Base interactions energy: -187.576 where: short stacking energy: -115.217 Base-Backbone interact. energy: -1.016 local terms energy: -159.688506 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -250.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.145264 (E_RNA) where: Base-Base interactions energy: -131.074 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.063 local terms energy: -119.008054 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: 1.983 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 0.900000 Total energy: -814.538780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.538780 (E_RNA) where: Base-Base interactions energy: -562.610 where: short stacking energy: -235.596 Base-Backbone interact. energy: -2.233 local terms energy: -249.696149 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -34.487 tors. eta vs tors. theta energy: -70.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -777.735008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.735008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.735008 (E_RNA) where: Base-Base interactions energy: -529.714 where: short stacking energy: -224.415 Base-Backbone interact. energy: -0.625 local terms energy: -247.396144 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -49.117 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -783.890150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.890150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.890150 (E_RNA) where: Base-Base interactions energy: -537.137 where: short stacking energy: -251.983 Base-Backbone interact. energy: -1.136 local terms energy: -245.617277 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -723.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.053095 (E_RNA) where: Base-Base interactions energy: -487.404 where: short stacking energy: -220.183 Base-Backbone interact. energy: -1.477 local terms energy: -234.172036 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -32.905 tors. eta vs tors. theta energy: -61.751 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 1.100000 Total energy: -691.606155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.606155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.606155 (E_RNA) where: Base-Base interactions energy: -467.064 where: short stacking energy: -215.791 Base-Backbone interact. energy: -1.248 local terms energy: -223.294197 where: bonds (distance) C4'-P energy: -38.661 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -617.732110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.732110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.732110 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -166.545 Base-Backbone interact. energy: -1.978 local terms energy: -195.453456 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -625.552821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.552821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.552821 (E_RNA) where: Base-Base interactions energy: -448.245 where: short stacking energy: -192.106 Base-Backbone interact. energy: 0.475 local terms energy: -177.782165 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -36.777 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -519.360754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.360754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.360754 (E_RNA) where: Base-Base interactions energy: -336.200 where: short stacking energy: -155.247 Base-Backbone interact. energy: -1.743 local terms energy: -181.417992 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -341.410934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.410934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.410934 (E_RNA) where: Base-Base interactions energy: -174.032 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.293 local terms energy: -167.085835 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -15.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -276.503152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.503152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.503152 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.941 local terms energy: -127.893641 where: bonds (distance) C4'-P energy: -34.434 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: 6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -837.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.679983 (E_RNA) where: Base-Base interactions energy: -586.256 where: short stacking energy: -247.541 Base-Backbone interact. energy: -2.416 local terms energy: -249.007863 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -59.394 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -791.868318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.868318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.868318 (E_RNA) where: Base-Base interactions energy: -560.782 where: short stacking energy: -250.058 Base-Backbone interact. energy: -2.200 local terms energy: -228.886772 where: bonds (distance) C4'-P energy: -49.477 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -766.314390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.314390 (E_RNA) where: Base-Base interactions energy: -523.270 where: short stacking energy: -238.572 Base-Backbone interact. energy: -1.718 local terms energy: -241.325912 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -34.100 tors. eta vs tors. theta energy: -63.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -732.364876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.364876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.364876 (E_RNA) where: Base-Base interactions energy: -502.792 where: short stacking energy: -233.442 Base-Backbone interact. energy: -1.847 local terms energy: -227.725438 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -31.484 tors. eta vs tors. theta energy: -61.183 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 1.100000 Total energy: -684.270438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.270438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.270438 (E_RNA) where: Base-Base interactions energy: -471.772 where: short stacking energy: -206.180 Base-Backbone interact. energy: -0.695 local terms energy: -211.803180 where: bonds (distance) C4'-P energy: -38.188 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -43.497 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -55.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -614.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808393 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -176.979 Base-Backbone interact. energy: 0.396 local terms energy: -205.159299 where: bonds (distance) C4'-P energy: -31.784 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -50.693 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -535.008066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.008066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008066 (E_RNA) where: Base-Base interactions energy: -352.378 where: short stacking energy: -155.736 Base-Backbone interact. energy: 0.170 local terms energy: -182.799618 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -520.909656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.909656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.909656 (E_RNA) where: Base-Base interactions energy: -336.853 where: short stacking energy: -148.112 Base-Backbone interact. energy: 0.187 local terms energy: -184.244551 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -326.591336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.591336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.591336 (E_RNA) where: Base-Base interactions energy: -168.084 where: short stacking energy: -103.746 Base-Backbone interact. energy: 0.437 local terms energy: -158.944659 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -8.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -301.336263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.336263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.336263 (E_RNA) where: Base-Base interactions energy: -143.267 where: short stacking energy: -80.765 Base-Backbone interact. energy: 0.562 local terms energy: -158.630888 where: bonds (distance) C4'-P energy: -42.878 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -821.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.377618 (E_RNA) where: Base-Base interactions energy: -576.080 where: short stacking energy: -223.357 Base-Backbone interact. energy: -2.864 local terms energy: -242.433724 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -59.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -801.703416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.703416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.703416 (E_RNA) where: Base-Base interactions energy: -549.283 where: short stacking energy: -243.145 Base-Backbone interact. energy: -0.910 local terms energy: -251.510838 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -760.158365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.158365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.158365 (E_RNA) where: Base-Base interactions energy: -520.050 where: short stacking energy: -227.241 Base-Backbone interact. energy: -0.035 local terms energy: -240.073818 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -50.405 flat angles C4'-P-C4' energy: -54.248 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -61.359 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.050000 Total energy: -728.388635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.388635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.388635 (E_RNA) where: Base-Base interactions energy: -496.931 where: short stacking energy: -211.941 Base-Backbone interact. energy: -1.169 local terms energy: -230.288907 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.100000 Total energy: -692.793839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.793839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.793839 (E_RNA) where: Base-Base interactions energy: -479.631 where: short stacking energy: -208.529 Base-Backbone interact. energy: -0.391 local terms energy: -212.771930 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_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: 67 Temperature: 1.150000 Total energy: -614.782336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.782336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.782336 (E_RNA) where: Base-Base interactions energy: -426.275 where: short stacking energy: -172.948 Base-Backbone interact. energy: -0.885 local terms energy: -187.622018 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -521.760489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.760489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.760489 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -155.176 Base-Backbone interact. energy: -1.188 local terms energy: -190.927312 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -29.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -528.585546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.585546 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.752 local terms energy: -159.501491 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -278.468898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.468898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.468898 (E_RNA) where: Base-Base interactions energy: -136.213 where: short stacking energy: -76.224 Base-Backbone interact. energy: -0.497 local terms energy: -141.758878 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -241.340324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.340324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.340324 (E_RNA) where: Base-Base interactions energy: -94.530 where: short stacking energy: -82.285 Base-Backbone interact. energy: -0.581 local terms energy: -146.229054 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -815.009584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.009584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.009584 (E_RNA) where: Base-Base interactions energy: -549.862 where: short stacking energy: -233.573 Base-Backbone interact. energy: -1.617 local terms energy: -263.531138 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -51.935 flat angles C4'-P-C4' energy: -48.046 flat angles P-C4'-P energy: -44.127 tors. eta vs tors. theta energy: -71.714 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 0.950000 Total energy: -796.215642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.215642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.215642 (E_RNA) where: Base-Base interactions energy: -545.115 where: short stacking energy: -226.548 Base-Backbone interact. energy: -2.209 local terms energy: -248.891814 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -56.222 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -759.768166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.768166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.768166 (E_RNA) where: Base-Base interactions energy: -517.007 where: short stacking energy: -222.314 Base-Backbone interact. energy: 1.425 local terms energy: -244.186706 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -52.699 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 1.050000 Total energy: -742.915735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.915735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.915735 (E_RNA) where: Base-Base interactions energy: -522.948 where: short stacking energy: -233.833 Base-Backbone interact. energy: 3.535 local terms energy: -223.502538 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -45.993 flat angles C4'-P-C4' energy: -48.214 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -63.856 Dist. restrs. and SS energy: 0.000 (S_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: 68 Temperature: 1.100000 Total energy: -669.695413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.695413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.695413 (E_RNA) where: Base-Base interactions energy: -464.390 where: short stacking energy: -205.042 Base-Backbone interact. energy: 0.325 local terms energy: -205.630455 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -50.138 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -633.772786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.772786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.772786 (E_RNA) where: Base-Base interactions energy: -429.678 where: short stacking energy: -181.636 Base-Backbone interact. energy: 1.890 local terms energy: -205.985142 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -38.627 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -29.415 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.305263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.305263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.305263 (E_RNA) where: Base-Base interactions energy: -341.765 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.439 local terms energy: -170.101284 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -521.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.367403 (E_RNA) where: Base-Base interactions energy: -333.761 where: short stacking energy: -151.864 Base-Backbone interact. energy: -1.428 local terms energy: -186.178744 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -299.607676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.607676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.607676 (E_RNA) where: Base-Base interactions energy: -139.765 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.621 local terms energy: -159.221756 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -42.635 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: 2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -261.984190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.984190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.984190 (E_RNA) where: Base-Base interactions energy: -145.208 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.628 local terms energy: -116.147482 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -814.754680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.754680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.754680 (E_RNA) where: Base-Base interactions energy: -566.435 where: short stacking energy: -248.543 Base-Backbone interact. energy: -0.279 local terms energy: -248.041167 where: bonds (distance) C4'-P energy: -45.016 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -69.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -814.610971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.610971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.610971 (E_RNA) where: Base-Base interactions energy: -566.808 where: short stacking energy: -223.989 Base-Backbone interact. energy: -2.346 local terms energy: -245.457243 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -54.777 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -64.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -776.129930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.129930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.129930 (E_RNA) where: Base-Base interactions energy: -539.915 where: short stacking energy: -234.335 Base-Backbone interact. energy: -0.260 local terms energy: -235.954883 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -58.861 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.050000 Total energy: -742.050813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.050813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.050813 (E_RNA) where: Base-Base interactions energy: -513.472 where: short stacking energy: -233.509 Base-Backbone interact. energy: -0.560 local terms energy: -228.018720 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.100000 Total energy: -659.048102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.048102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.048102 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -190.078 Base-Backbone interact. energy: -0.572 local terms energy: -226.083292 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_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: 69 Temperature: 1.150000 Total energy: -659.983513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.983513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.983513 (E_RNA) where: Base-Base interactions energy: -446.784 where: short stacking energy: -191.746 Base-Backbone interact. energy: -0.778 local terms energy: -212.421451 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -525.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.876014 (E_RNA) where: Base-Base interactions energy: -348.201 where: short stacking energy: -162.356 Base-Backbone interact. energy: -0.873 local terms energy: -176.802266 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -504.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052725 (E_RNA) where: Base-Base interactions energy: -337.982 where: short stacking energy: -150.541 Base-Backbone interact. energy: -1.812 local terms energy: -164.258469 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -38.970 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -315.130367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.130367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.130367 (E_RNA) where: Base-Base interactions energy: -159.313 where: short stacking energy: -88.680 Base-Backbone interact. energy: -0.631 local terms energy: -155.185951 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -254.461807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.461807 (E_RNA) where: Base-Base interactions energy: -132.188 where: short stacking energy: -65.828 Base-Backbone interact. energy: -1.815 local terms energy: -120.458501 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_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: -838.685109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.685109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.685109 (E_RNA) where: Base-Base interactions energy: -580.152 where: short stacking energy: -230.810 Base-Backbone interact. energy: -2.567 local terms energy: -255.966041 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -52.353 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.000 (S_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: 70 Temperature: 0.950000 Total energy: -795.676837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.676837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.676837 (E_RNA) where: Base-Base interactions energy: -538.396 where: short stacking energy: -251.485 Base-Backbone interact. energy: -1.649 local terms energy: -255.631702 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -51.835 flat angles C4'-P-C4' energy: -51.129 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_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: 70 Temperature: 1.000000 Total energy: -749.383940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.383940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.383940 (E_RNA) where: Base-Base interactions energy: -515.289 where: short stacking energy: -228.342 Base-Backbone interact. energy: 1.822 local terms energy: -235.916666 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -40.760 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -57.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -749.868503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.868503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.868503 (E_RNA) where: Base-Base interactions energy: -502.151 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.640 local terms energy: -247.078136 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -58.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -684.035069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.035069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.035069 (E_RNA) where: Base-Base interactions energy: -470.578 where: short stacking energy: -200.976 Base-Backbone interact. energy: -1.384 local terms energy: -212.072654 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -48.838 flat angles C4'-P-C4' energy: -38.387 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -56.085 Dist. restrs. and SS energy: 0.000 (S_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: 70 Temperature: 1.150000 Total energy: -674.407414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.407414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.407414 (E_RNA) where: Base-Base interactions energy: -450.129 where: short stacking energy: -201.301 Base-Backbone interact. energy: 0.147 local terms energy: -224.425632 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -54.120 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -516.356485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356485 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.226 local terms energy: -182.820235 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -47.842 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -505.921949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.921949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.921949 (E_RNA) where: Base-Base interactions energy: -325.105 where: short stacking energy: -132.322 Base-Backbone interact. energy: 0.868 local terms energy: -181.685183 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -288.828582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.828582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.828582 (E_RNA) where: Base-Base interactions energy: -161.320 where: short stacking energy: -73.234 Base-Backbone interact. energy: 2.809 local terms energy: -130.317192 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -278.500291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.500291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.500291 (E_RNA) where: Base-Base interactions energy: -152.913 where: short stacking energy: -75.300 Base-Backbone interact. energy: -0.051 local terms energy: -125.536973 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_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: -835.831390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.831390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.831390 (E_RNA) where: Base-Base interactions energy: -573.676 where: short stacking energy: -236.001 Base-Backbone interact. energy: -2.049 local terms energy: -260.106492 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -59.305 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -758.393597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.393597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.393597 (E_RNA) where: Base-Base interactions energy: -522.775 where: short stacking energy: -236.798 Base-Backbone interact. energy: 3.436 local terms energy: -239.055041 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 0.000 (S_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: 71 Temperature: 1.000000 Total energy: -786.842052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.842052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.842052 (E_RNA) where: Base-Base interactions energy: -542.983 where: short stacking energy: -243.188 Base-Backbone interact. energy: -0.504 local terms energy: -243.355206 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -50.304 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -737.575705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.575705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.575705 (E_RNA) where: Base-Base interactions energy: -508.671 where: short stacking energy: -208.557 Base-Backbone interact. energy: -0.277 local terms energy: -228.628125 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -686.025356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.025356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.025356 (E_RNA) where: Base-Base interactions energy: -459.923 where: short stacking energy: -192.809 Base-Backbone interact. energy: -1.764 local terms energy: -224.338333 where: bonds (distance) C4'-P energy: -43.214 bonds (distance) P-C4' energy: -49.621 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.000 (S_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: 71 Temperature: 1.150000 Total energy: -633.179165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.179165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.179165 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -191.923 Base-Backbone interact. energy: -0.410 local terms energy: -205.226774 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -42.422 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -563.479830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.479830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.479830 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.422 local terms energy: -198.977516 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -41.427 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -30.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -506.374976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374976 (E_RNA) where: Base-Base interactions energy: -328.837 where: short stacking energy: -130.950 Base-Backbone interact. energy: -1.469 local terms energy: -176.068998 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -327.040092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.040092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.040092 (E_RNA) where: Base-Base interactions energy: -177.566 where: short stacking energy: -105.636 Base-Backbone interact. energy: -0.455 local terms energy: -149.019580 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.910 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -12.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -306.717171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.717171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.717171 (E_RNA) where: Base-Base interactions energy: -162.317 where: short stacking energy: -86.189 Base-Backbone interact. energy: -0.468 local terms energy: -143.931942 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 0.000 (S_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: -823.631253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.631253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.631253 (E_RNA) where: Base-Base interactions energy: -570.739 where: short stacking energy: -242.238 Base-Backbone interact. energy: -1.251 local terms energy: -251.641355 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -772.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.197011 (E_RNA) where: Base-Base interactions energy: -532.935 where: short stacking energy: -229.884 Base-Backbone interact. energy: -1.595 local terms energy: -237.667035 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.000000 Total energy: -765.293529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.293529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.293529 (E_RNA) where: Base-Base interactions energy: -522.376 where: short stacking energy: -221.694 Base-Backbone interact. energy: 0.737 local terms energy: -243.654606 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -42.386 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -762.581406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.581406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.581406 (E_RNA) where: Base-Base interactions energy: -531.893 where: short stacking energy: -231.949 Base-Backbone interact. energy: -3.239 local terms energy: -227.449039 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -36.607 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -68.828 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.100000 Total energy: -686.946701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.946701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.946701 (E_RNA) where: Base-Base interactions energy: -463.579 where: short stacking energy: -205.633 Base-Backbone interact. energy: -0.553 local terms energy: -222.814280 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -54.769 Dist. restrs. and SS energy: 0.000 (S_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: 72 Temperature: 1.150000 Total energy: -669.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.442550 (E_RNA) where: Base-Base interactions energy: -441.240 where: short stacking energy: -191.240 Base-Backbone interact. energy: -0.747 local terms energy: -227.454905 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -36.554 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -54.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -511.395049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.395049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.395049 (E_RNA) where: Base-Base interactions energy: -317.564 where: short stacking energy: -135.186 Base-Backbone interact. energy: -2.970 local terms energy: -190.861574 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -33.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -530.493007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.493007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.493007 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.363 local terms energy: -181.084229 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -307.769643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.769643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.769643 (E_RNA) where: Base-Base interactions energy: -164.266 where: short stacking energy: -85.123 Base-Backbone interact. energy: -0.791 local terms energy: -142.712244 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -4.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -291.338548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.338548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.338548 (E_RNA) where: Base-Base interactions energy: -150.403 where: short stacking energy: -83.634 Base-Backbone interact. energy: 0.384 local terms energy: -141.319457 where: bonds (distance) C4'-P energy: -36.486 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_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: -818.022925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.022925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.022925 (E_RNA) where: Base-Base interactions energy: -574.892 where: short stacking energy: -226.943 Base-Backbone interact. energy: -0.777 local terms energy: -242.353607 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -50.482 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -65.841 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 0.950000 Total energy: -793.660922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.660922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.660922 (E_RNA) where: Base-Base interactions energy: -539.394 where: short stacking energy: -243.131 Base-Backbone interact. energy: 0.893 local terms energy: -255.159628 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -71.421 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.000000 Total energy: -746.790345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.790345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.790345 (E_RNA) where: Base-Base interactions energy: -503.877 where: short stacking energy: -222.627 Base-Backbone interact. energy: -0.923 local terms energy: -241.990944 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -55.222 flat angles P-C4'-P energy: -37.132 tors. eta vs tors. theta energy: -63.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -750.461901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.461901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.461901 (E_RNA) where: Base-Base interactions energy: -507.177 where: short stacking energy: -234.198 Base-Backbone interact. energy: -1.656 local terms energy: -241.629036 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -69.449 Dist. restrs. and SS energy: 0.000 (S_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: 73 Temperature: 1.100000 Total energy: -683.890029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.890029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.890029 (E_RNA) where: Base-Base interactions energy: -470.986 where: short stacking energy: -202.825 Base-Backbone interact. energy: -0.969 local terms energy: -211.934308 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -530.437496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437496 (E_RNA) where: Base-Base interactions energy: -340.629 where: short stacking energy: -147.346 Base-Backbone interact. energy: -1.025 local terms energy: -188.784349 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -638.595718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.595718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.595718 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -179.812 Base-Backbone interact. energy: -2.884 local terms energy: -210.399583 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -509.608666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.608666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.608666 (E_RNA) where: Base-Base interactions energy: -324.581 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.383 local terms energy: -184.645486 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -308.031118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.031118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031118 (E_RNA) where: Base-Base interactions energy: -155.646 where: short stacking energy: -74.135 Base-Backbone interact. energy: 0.310 local terms energy: -152.695784 where: bonds (distance) C4'-P energy: -51.516 bonds (distance) P-C4' energy: -37.298 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -280.866430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.866430 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -71.223 Base-Backbone interact. energy: -1.303 local terms energy: -152.011975 where: bonds (distance) C4'-P energy: -42.029 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.000 (S_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: 74 Temperature: 0.900000 Total energy: -829.026281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.026281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.026281 (E_RNA) where: Base-Base interactions energy: -561.488 where: short stacking energy: -235.645 Base-Backbone interact. energy: -0.400 local terms energy: -267.137608 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -794.464679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.464679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.464679 (E_RNA) where: Base-Base interactions energy: -548.322 where: short stacking energy: -251.286 Base-Backbone interact. energy: -0.843 local terms energy: -245.299830 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -40.836 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -34.194 tors. eta vs tors. theta energy: -75.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -776.615675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.615675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.615675 (E_RNA) where: Base-Base interactions energy: -546.184 where: short stacking energy: -249.689 Base-Backbone interact. energy: -1.649 local terms energy: -228.782573 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -38.525 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -39.136 tors. eta vs tors. theta energy: -57.240 Dist. restrs. and SS energy: 0.000 (S_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: 74 Temperature: 1.050000 Total energy: -713.126894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.126894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.126894 (E_RNA) where: Base-Base interactions energy: -490.129 where: short stacking energy: -213.929 Base-Backbone interact. energy: 3.294 local terms energy: -226.292153 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 0.000 (S_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: 74 Temperature: 1.100000 Total energy: -692.643427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.643427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.643427 (E_RNA) where: Base-Base interactions energy: -467.685 where: short stacking energy: -212.641 Base-Backbone interact. energy: -0.653 local terms energy: -224.305360 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -50.300 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -607.984870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.984870 (E_RNA) where: Base-Base interactions energy: -405.734 where: short stacking energy: -197.272 Base-Backbone interact. energy: -1.117 local terms energy: -201.133217 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -31.418 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -617.178492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.178492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.178492 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -191.912 Base-Backbone interact. energy: -0.691 local terms energy: -206.461342 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -537.553222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.553222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553222 (E_RNA) where: Base-Base interactions energy: -358.338 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.348 local terms energy: -178.867210 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -295.757937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.757937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.757937 (E_RNA) where: Base-Base interactions energy: -163.738 where: short stacking energy: -76.616 Base-Backbone interact. energy: -0.052 local terms energy: -131.968660 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: 7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -285.295249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.295249 (E_RNA) where: Base-Base interactions energy: -146.721 where: short stacking energy: -82.889 Base-Backbone interact. energy: -1.829 local terms energy: -136.744854 where: bonds (distance) C4'-P energy: -40.826 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -10.434 Dist. restrs. and SS energy: 0.000 (S_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: 75 Temperature: 0.900000 Total energy: -823.252979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.252979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.252979 (E_RNA) where: Base-Base interactions energy: -574.327 where: short stacking energy: -240.526 Base-Backbone interact. energy: -1.071 local terms energy: -247.854854 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -42.755 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -783.745488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.745488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.745488 (E_RNA) where: Base-Base interactions energy: -520.626 where: short stacking energy: -232.162 Base-Backbone interact. energy: -2.152 local terms energy: -260.967225 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -52.265 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -70.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -772.612275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.612275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.612275 (E_RNA) where: Base-Base interactions energy: -530.336 where: short stacking energy: -250.637 Base-Backbone interact. energy: -0.054 local terms energy: -242.223024 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -54.259 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 0.000 (S_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: 75 Temperature: 1.050000 Total energy: -735.085776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.085776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.085776 (E_RNA) where: Base-Base interactions energy: -498.800 where: short stacking energy: -223.145 Base-Backbone interact. energy: -1.982 local terms energy: -234.303346 where: bonds (distance) C4'-P energy: -43.844 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -67.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -726.392074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.392074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.392074 (E_RNA) where: Base-Base interactions energy: -486.152 where: short stacking energy: -208.622 Base-Backbone interact. energy: -1.017 local terms energy: -239.223059 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -61.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -669.479813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.479813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.479813 (E_RNA) where: Base-Base interactions energy: -456.994 where: short stacking energy: -186.196 Base-Backbone interact. energy: -1.429 local terms energy: -211.056924 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -54.754 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -53.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -537.486565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.486565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486565 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.996 local terms energy: -178.826645 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -36.202 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -493.948804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.948804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.948804 (E_RNA) where: Base-Base interactions energy: -305.729 where: short stacking energy: -147.506 Base-Backbone interact. energy: 0.012 local terms energy: -188.231825 where: bonds (distance) C4'-P energy: -48.057 bonds (distance) P-C4' energy: -51.852 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -295.850925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.850925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.850925 (E_RNA) where: Base-Base interactions energy: -143.988 where: short stacking energy: -79.972 Base-Backbone interact. energy: -1.089 local terms energy: -150.773435 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -259.153252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.153252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.153252 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -77.466 Base-Backbone interact. energy: -0.268 local terms energy: -120.642391 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -39.508 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -811.183015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.183015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.183015 (E_RNA) where: Base-Base interactions energy: -578.949 where: short stacking energy: -239.034 Base-Backbone interact. energy: 3.579 local terms energy: -235.812958 where: bonds (distance) C4'-P energy: -35.866 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -68.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -782.268208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.268208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.268208 (E_RNA) where: Base-Base interactions energy: -528.953 where: short stacking energy: -238.571 Base-Backbone interact. energy: -0.043 local terms energy: -253.272341 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -69.055 Dist. restrs. and SS energy: 0.000 (S_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: 76 Temperature: 1.000000 Total energy: -748.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.145371 (E_RNA) where: Base-Base interactions energy: -508.698 where: short stacking energy: -225.073 Base-Backbone interact. energy: -0.613 local terms energy: -238.834456 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -65.184 Dist. restrs. and SS energy: 0.000 (S_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: 76 Temperature: 1.050000 Total energy: -718.610138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.610138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.610138 (E_RNA) where: Base-Base interactions energy: -480.618 where: short stacking energy: -225.255 Base-Backbone interact. energy: -2.527 local terms energy: -235.464653 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -49.797 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -715.192003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.192003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.192003 (E_RNA) where: Base-Base interactions energy: -494.025 where: short stacking energy: -222.837 Base-Backbone interact. energy: -0.008 local terms energy: -221.158620 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.000 (S_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: 76 Temperature: 1.150000 Total energy: -651.326713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.326713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.326713 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -206.603 Base-Backbone interact. energy: -0.671 local terms energy: -213.487930 where: bonds (distance) C4'-P energy: -48.991 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -509.024815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.024815 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -155.504 Base-Backbone interact. energy: -2.446 local terms energy: -175.413296 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -512.194795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.194795 (E_RNA) where: Base-Base interactions energy: -334.486 where: short stacking energy: -148.213 Base-Backbone interact. energy: -1.508 local terms energy: -176.201120 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -38.020 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -303.417017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.417017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.417017 (E_RNA) where: Base-Base interactions energy: -156.339 where: short stacking energy: -82.681 Base-Backbone interact. energy: 0.379 local terms energy: -147.457012 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -273.115136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.115136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.115136 (E_RNA) where: Base-Base interactions energy: -127.875 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.775 local terms energy: -144.464852 where: bonds (distance) C4'-P energy: -40.306 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -829.386842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.386842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.386842 (E_RNA) where: Base-Base interactions energy: -575.959 where: short stacking energy: -235.491 Base-Backbone interact. energy: -2.732 local terms energy: -250.696103 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -793.656073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.656073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.656073 (E_RNA) where: Base-Base interactions energy: -533.036 where: short stacking energy: -243.849 Base-Backbone interact. energy: -0.503 local terms energy: -260.117256 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -57.460 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -73.056 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.000000 Total energy: -741.568166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.568166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.568166 (E_RNA) where: Base-Base interactions energy: -506.594 where: short stacking energy: -223.974 Base-Backbone interact. energy: 1.999 local terms energy: -236.972494 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -60.481 Dist. restrs. and SS energy: 0.000 (S_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: 77 Temperature: 1.050000 Total energy: -672.120859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.120859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.120859 (E_RNA) where: Base-Base interactions energy: -456.616 where: short stacking energy: -199.506 Base-Backbone interact. energy: -1.867 local terms energy: -213.637614 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -52.671 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -714.924741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.924741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.924741 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -211.166 Base-Backbone interact. energy: -0.301 local terms energy: -235.482564 where: bonds (distance) C4'-P energy: -49.886 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -697.543444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.543444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.543444 (E_RNA) where: Base-Base interactions energy: -492.335 where: short stacking energy: -217.686 Base-Backbone interact. energy: -1.493 local terms energy: -203.714862 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -34.338 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.528587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528587 (E_RNA) where: Base-Base interactions energy: -317.598 where: short stacking energy: -151.695 Base-Backbone interact. energy: -1.723 local terms energy: -199.207497 where: bonds (distance) C4'-P energy: -40.680 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -499.097026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.097026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.097026 (E_RNA) where: Base-Base interactions energy: -316.332 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.770 local terms energy: -181.995524 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -318.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.343987 (E_RNA) where: Base-Base interactions energy: -170.724 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.287 local terms energy: -147.332118 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -49.565 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -232.381526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.381526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.381526 (E_RNA) where: Base-Base interactions energy: -72.305 where: short stacking energy: -72.192 Base-Backbone interact. energy: 2.710 local terms energy: -162.786849 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -38.896 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -809.355315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.355315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.355315 (E_RNA) where: Base-Base interactions energy: -554.199 where: short stacking energy: -234.652 Base-Backbone interact. energy: -2.307 local terms energy: -252.848655 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -49.914 flat angles C4'-P-C4' energy: -53.642 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -66.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -795.394176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.394176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.394176 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -244.981 Base-Backbone interact. energy: -1.557 local terms energy: -246.799766 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -40.202 tors. eta vs tors. theta energy: -64.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -770.065377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.065377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.065377 (E_RNA) where: Base-Base interactions energy: -509.980 where: short stacking energy: -233.489 Base-Backbone interact. energy: -0.647 local terms energy: -259.438022 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -58.498 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -71.087 Dist. restrs. and SS energy: 0.000 (S_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: 78 Temperature: 1.050000 Total energy: -703.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.767918 (E_RNA) where: Base-Base interactions energy: -469.086 where: short stacking energy: -203.998 Base-Backbone interact. energy: -0.685 local terms energy: -233.997320 where: bonds (distance) C4'-P energy: -47.751 bonds (distance) P-C4' energy: -47.722 flat angles C4'-P-C4' energy: -46.538 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -60.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -679.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.360316 (E_RNA) where: Base-Base interactions energy: -452.254 where: short stacking energy: -198.571 Base-Backbone interact. energy: -0.548 local terms energy: -226.557621 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -681.204699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.204699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.204699 (E_RNA) where: Base-Base interactions energy: -463.130 where: short stacking energy: -196.886 Base-Backbone interact. energy: -1.208 local terms energy: -216.866610 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -523.294463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.294463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.294463 (E_RNA) where: Base-Base interactions energy: -316.917 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.095 local terms energy: -206.282712 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -41.007 flat angles C4'-P-C4' energy: -49.126 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -510.927936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.927936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.927936 (E_RNA) where: Base-Base interactions energy: -334.585 where: short stacking energy: -153.913 Base-Backbone interact. energy: -1.666 local terms energy: -174.677180 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -29.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -317.041167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.041167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.041167 (E_RNA) where: Base-Base interactions energy: -167.852 where: short stacking energy: -96.277 Base-Backbone interact. energy: -1.115 local terms energy: -148.074280 where: bonds (distance) C4'-P energy: -38.828 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -37.817 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -220.581616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.581616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.581616 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -78.307 Base-Backbone interact. energy: -0.545 local terms energy: -139.054828 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -845.357964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.357964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.357964 (E_RNA) where: Base-Base interactions energy: -596.091 where: short stacking energy: -239.309 Base-Backbone interact. energy: -1.267 local terms energy: -248.000632 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -781.814540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.814540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.814540 (E_RNA) where: Base-Base interactions energy: -529.851 where: short stacking energy: -230.671 Base-Backbone interact. energy: -2.251 local terms energy: -249.712303 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -36.459 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.000000 Total energy: -765.818543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.818543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.818543 (E_RNA) where: Base-Base interactions energy: -533.481 where: short stacking energy: -233.448 Base-Backbone interact. energy: -0.390 local terms energy: -231.947965 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -50.363 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -65.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -710.185445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.185445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.185445 (E_RNA) where: Base-Base interactions energy: -474.877 where: short stacking energy: -219.418 Base-Backbone interact. energy: -1.200 local terms energy: -234.107932 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -53.078 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -62.810 Dist. restrs. and SS energy: 0.000 (S_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: 79 Temperature: 1.100000 Total energy: -656.166547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.166547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.166547 (E_RNA) where: Base-Base interactions energy: -439.933 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.329 local terms energy: -214.904691 where: bonds (distance) C4'-P energy: -40.783 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -28.924 tors. eta vs tors. theta energy: -57.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -698.748492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.748492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.748492 (E_RNA) where: Base-Base interactions energy: -483.990 where: short stacking energy: -217.494 Base-Backbone interact. energy: 1.008 local terms energy: -215.766611 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -50.529 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -497.135108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135108 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -132.269 Base-Backbone interact. energy: 1.025 local terms energy: -175.321654 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -45.187 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -22.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -463.216416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.216416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.216416 (E_RNA) where: Base-Base interactions energy: -290.888 where: short stacking energy: -126.172 Base-Backbone interact. energy: 0.616 local terms energy: -172.943877 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -313.398769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.398769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.398769 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -80.299 Base-Backbone interact. energy: -0.114 local terms energy: -160.474664 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -284.594721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.594721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.594721 (E_RNA) where: Base-Base interactions energy: -142.601 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.291 local terms energy: -142.284018 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -835.320641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.320641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.320641 (E_RNA) where: Base-Base interactions energy: -590.182 where: short stacking energy: -228.041 Base-Backbone interact. energy: -1.935 local terms energy: -243.204178 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -49.315 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -805.047526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.047526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.047526 (E_RNA) where: Base-Base interactions energy: -535.767 where: short stacking energy: -252.166 Base-Backbone interact. energy: -1.587 local terms energy: -267.692658 where: bonds (distance) C4'-P energy: -50.320 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -57.845 flat angles P-C4'-P energy: -42.085 tors. eta vs tors. theta energy: -73.836 Dist. restrs. and SS energy: 0.000 (S_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: -747.260311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.260311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.260311 (E_RNA) where: Base-Base interactions energy: -515.122 where: short stacking energy: -239.110 Base-Backbone interact. energy: -0.404 local terms energy: -231.733842 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -65.810 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.050000 Total energy: -712.897490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.897490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.897490 (E_RNA) where: Base-Base interactions energy: -469.738 where: short stacking energy: -211.391 Base-Backbone interact. energy: 0.467 local terms energy: -243.626059 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -685.042944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.042944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.042944 (E_RNA) where: Base-Base interactions energy: -451.538 where: short stacking energy: -203.712 Base-Backbone interact. energy: -0.680 local terms energy: -232.825081 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.150000 Total energy: -658.443387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.443387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.443387 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -194.896 Base-Backbone interact. energy: -1.036 local terms energy: -203.025015 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -503.989837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.989837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.989837 (E_RNA) where: Base-Base interactions energy: -322.850 where: short stacking energy: -134.942 Base-Backbone interact. energy: -1.442 local terms energy: -179.697602 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -507.445880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.445880 (E_RNA) where: Base-Base interactions energy: -321.277 where: short stacking energy: -140.337 Base-Backbone interact. energy: -1.789 local terms energy: -184.379697 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -32.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -295.584645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.584645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.584645 (E_RNA) where: Base-Base interactions energy: -169.415 where: short stacking energy: -76.974 Base-Backbone interact. energy: 3.432 local terms energy: -129.601926 where: bonds (distance) C4'-P energy: -35.122 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: 8.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -228.391209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.391209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.391209 (E_RNA) where: Base-Base interactions energy: -86.866 where: short stacking energy: -66.952 Base-Backbone interact. energy: 0.976 local terms energy: -142.501679 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -821.427064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.427064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.427064 (E_RNA) where: Base-Base interactions energy: -579.295 where: short stacking energy: -241.605 Base-Backbone interact. energy: -1.428 local terms energy: -240.703486 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -763.879217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.879217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.879217 (E_RNA) where: Base-Base interactions energy: -509.401 where: short stacking energy: -239.716 Base-Backbone interact. energy: -0.256 local terms energy: -254.221357 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -54.854 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -771.049418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.049418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.049418 (E_RNA) where: Base-Base interactions energy: -530.457 where: short stacking energy: -235.127 Base-Backbone interact. energy: -0.734 local terms energy: -239.858479 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -45.475 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -729.337225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.337225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.337225 (E_RNA) where: Base-Base interactions energy: -497.198 where: short stacking energy: -225.083 Base-Backbone interact. energy: 3.389 local terms energy: -235.528133 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -58.163 Dist. restrs. and SS energy: 0.000 (S_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: 81 Temperature: 1.100000 Total energy: -658.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.421571 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -187.017 Base-Backbone interact. energy: -1.166 local terms energy: -217.036045 where: bonds (distance) C4'-P energy: -46.596 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_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: 81 Temperature: 1.150000 Total energy: -644.683874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.683874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.683874 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -201.805 Base-Backbone interact. energy: 1.336 local terms energy: -214.570157 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -44.945 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -500.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.726153 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.655 local terms energy: -191.263480 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -506.263535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.263535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.263535 (E_RNA) where: Base-Base interactions energy: -326.481 where: short stacking energy: -138.918 Base-Backbone interact. energy: -1.293 local terms energy: -178.489473 where: bonds (distance) C4'-P energy: -39.105 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -312.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.860963 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -98.202 Base-Backbone interact. energy: -0.822 local terms energy: -153.548173 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -200.239125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.239125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.239125 (E_RNA) where: Base-Base interactions energy: -75.897 where: short stacking energy: -72.189 Base-Backbone interact. energy: 4.004 local terms energy: -128.346196 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: 5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -794.052708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.052708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.052708 (E_RNA) where: Base-Base interactions energy: -534.887 where: short stacking energy: -262.482 Base-Backbone interact. energy: -0.644 local terms energy: -258.521230 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -77.986 Dist. restrs. and SS energy: 0.000 (S_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: -780.616709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.616709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.616709 (E_RNA) where: Base-Base interactions energy: -533.067 where: short stacking energy: -221.272 Base-Backbone interact. energy: -1.047 local terms energy: -246.503595 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -37.439 tors. eta vs tors. theta energy: -64.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -768.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.658608 (E_RNA) where: Base-Base interactions energy: -518.504 where: short stacking energy: -234.841 Base-Backbone interact. energy: -1.914 local terms energy: -248.240573 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -34.843 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -725.799377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.799377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.799377 (E_RNA) where: Base-Base interactions energy: -488.456 where: short stacking energy: -224.476 Base-Backbone interact. energy: -0.327 local terms energy: -237.016197 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: 0.000 (S_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: 82 Temperature: 1.100000 Total energy: -662.318338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.318338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.318338 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -195.482 Base-Backbone interact. energy: 1.341 local terms energy: -218.849492 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_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: 82 Temperature: 1.150000 Total energy: -636.489306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.489306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.489306 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -182.717 Base-Backbone interact. energy: 0.735 local terms energy: -226.522407 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.631080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.631080 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -166.521 Base-Backbone interact. energy: 1.503 local terms energy: -193.591031 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -469.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.299561 (E_RNA) where: Base-Base interactions energy: -292.297 where: short stacking energy: -140.808 Base-Backbone interact. energy: 0.086 local terms energy: -177.088302 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -377.101906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.101906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.101906 (E_RNA) where: Base-Base interactions energy: -207.566 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.337 local terms energy: -169.198741 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -213.422869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.422869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.422869 (E_RNA) where: Base-Base interactions energy: -73.207 where: short stacking energy: -55.580 Base-Backbone interact. energy: 0.920 local terms energy: -141.136132 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -38.490 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -3.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -807.977473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.977473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.977473 (E_RNA) where: Base-Base interactions energy: -549.125 where: short stacking energy: -245.994 Base-Backbone interact. energy: -2.096 local terms energy: -256.756741 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -70.476 Dist. restrs. and SS energy: 0.000 (S_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: -810.313496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.313496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.313496 (E_RNA) where: Base-Base interactions energy: -560.013 where: short stacking energy: -231.428 Base-Backbone interact. energy: -3.450 local terms energy: -246.851157 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -51.100 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -772.083711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.083711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.083711 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -218.038 Base-Backbone interact. energy: -1.419 local terms energy: -234.067120 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -60.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -724.274933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.274933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.274933 (E_RNA) where: Base-Base interactions energy: -472.851 where: short stacking energy: -219.026 Base-Backbone interact. energy: -0.652 local terms energy: -250.772303 where: bonds (distance) C4'-P energy: -44.061 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -67.395 Dist. restrs. and SS energy: 0.000 (S_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: 83 Temperature: 1.100000 Total energy: -653.888421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.888421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888421 (E_RNA) where: Base-Base interactions energy: -435.496 where: short stacking energy: -202.425 Base-Backbone interact. energy: -0.468 local terms energy: -217.924804 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.704 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -57.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -660.844707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.844707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.844707 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -195.361 Base-Backbone interact. energy: -1.111 local terms energy: -229.895263 where: bonds (distance) C4'-P energy: -47.362 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -48.218 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -59.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -504.376034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.376034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.376034 (E_RNA) where: Base-Base interactions energy: -323.532 where: short stacking energy: -145.819 Base-Backbone interact. energy: -0.668 local terms energy: -180.175745 where: bonds (distance) C4'-P energy: -41.735 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -460.829709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.829709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.829709 (E_RNA) where: Base-Base interactions energy: -285.440 where: short stacking energy: -130.184 Base-Backbone interact. energy: 0.938 local terms energy: -176.327819 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -32.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -314.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.398977 (E_RNA) where: Base-Base interactions energy: -178.066 where: short stacking energy: -96.644 Base-Backbone interact. energy: 0.657 local terms energy: -136.989882 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -35.808 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -210.511249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.511249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.511249 (E_RNA) where: Base-Base interactions energy: -78.606 where: short stacking energy: -53.091 Base-Backbone interact. energy: -1.058 local terms energy: -130.846745 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -37.317 flat angles C4'-P-C4' energy: -37.157 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: 6.354 Dist. restrs. and SS energy: 0.000 (S_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: -833.791058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.791058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.791058 (E_RNA) where: Base-Base interactions energy: -569.168 where: short stacking energy: -240.333 Base-Backbone interact. energy: -0.945 local terms energy: -263.677648 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -54.504 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -71.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -776.134914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.134914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.134914 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -228.449 Base-Backbone interact. energy: -0.482 local terms energy: -238.139882 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -60.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -774.714278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.714278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.714278 (E_RNA) where: Base-Base interactions energy: -526.569 where: short stacking energy: -238.520 Base-Backbone interact. energy: -1.196 local terms energy: -246.949757 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -50.723 flat angles P-C4'-P energy: -35.254 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 0.000 (S_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: 84 Temperature: 1.050000 Total energy: -718.005432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.005432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.005432 (E_RNA) where: Base-Base interactions energy: -487.194 where: short stacking energy: -224.443 Base-Backbone interact. energy: -0.895 local terms energy: -229.916558 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -63.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -689.702761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.702761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.702761 (E_RNA) where: Base-Base interactions energy: -471.751 where: short stacking energy: -192.664 Base-Backbone interact. energy: -0.831 local terms energy: -217.120873 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.000 (S_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: 84 Temperature: 1.150000 Total energy: -650.701811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.701811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.701811 (E_RNA) where: Base-Base interactions energy: -437.646 where: short stacking energy: -202.655 Base-Backbone interact. energy: 0.359 local terms energy: -213.415141 where: bonds (distance) C4'-P energy: -41.713 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -578.152057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.152057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.152057 (E_RNA) where: Base-Base interactions energy: -379.858 where: short stacking energy: -172.394 Base-Backbone interact. energy: -2.199 local terms energy: -196.095758 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -501.558817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.558817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.558817 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.392 local terms energy: -164.622792 where: bonds (distance) C4'-P energy: -40.643 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -301.948253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.948253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.948253 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -84.179 Base-Backbone interact. energy: 1.262 local terms energy: -155.291489 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -8.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -267.541058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.541058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.541058 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -74.371 Base-Backbone interact. energy: 2.647 local terms energy: -118.256540 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: 2.077 Dist. restrs. and SS energy: 0.000 (S_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: -828.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.260198 (E_RNA) where: Base-Base interactions energy: -575.599 where: short stacking energy: -241.446 Base-Backbone interact. energy: 1.555 local terms energy: -254.216467 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -54.111 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -69.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -783.091121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.091121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.091121 (E_RNA) where: Base-Base interactions energy: -533.270 where: short stacking energy: -236.644 Base-Backbone interact. energy: -0.928 local terms energy: -248.893659 where: bonds (distance) C4'-P energy: -51.799 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 0.000 (S_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: -784.305354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.305354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.305354 (E_RNA) where: Base-Base interactions energy: -525.645 where: short stacking energy: -234.567 Base-Backbone interact. energy: 1.577 local terms energy: -260.236996 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -69.888 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.050000 Total energy: -731.600213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.600213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.600213 (E_RNA) where: Base-Base interactions energy: -493.218 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.651 local terms energy: -237.731018 where: bonds (distance) C4'-P energy: -38.297 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -59.407 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.100000 Total energy: -651.790208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.790208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.790208 (E_RNA) where: Base-Base interactions energy: -430.865 where: short stacking energy: -204.093 Base-Backbone interact. energy: -0.830 local terms energy: -220.095398 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -55.488 Dist. restrs. and SS energy: 0.000 (S_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: 85 Temperature: 1.150000 Total energy: -629.072943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.072943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.072943 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -180.273 Base-Backbone interact. energy: 0.988 local terms energy: -213.980000 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -576.858879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.858879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858879 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -176.086 Base-Backbone interact. energy: 2.521 local terms energy: -203.910678 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -51.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -496.092313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.092313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.092313 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -137.370 Base-Backbone interact. energy: -0.658 local terms energy: -164.652927 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -39.830 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -304.232457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.232457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.232457 (E_RNA) where: Base-Base interactions energy: -159.975 where: short stacking energy: -92.260 Base-Backbone interact. energy: -1.793 local terms energy: -142.464566 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -310.997689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.997689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.997689 (E_RNA) where: Base-Base interactions energy: -166.412 where: short stacking energy: -90.968 Base-Backbone interact. energy: -0.685 local terms energy: -143.900291 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -34.136 flat angles C4'-P-C4' energy: -38.742 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_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: -816.960970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.960970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.960970 (E_RNA) where: Base-Base interactions energy: -567.862 where: short stacking energy: -230.947 Base-Backbone interact. energy: -3.711 local terms energy: -245.387606 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -64.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -766.266152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.266152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.266152 (E_RNA) where: Base-Base interactions energy: -533.521 where: short stacking energy: -229.008 Base-Backbone interact. energy: -1.406 local terms energy: -231.338391 where: bonds (distance) C4'-P energy: -35.279 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.000 (S_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: -749.345788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.345788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.345788 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -233.366 Base-Backbone interact. energy: -0.672 local terms energy: -238.698601 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -47.212 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -58.987 Dist. restrs. and SS energy: 0.000 (S_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: 86 Temperature: 1.050000 Total energy: -694.320266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.320266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.320266 (E_RNA) where: Base-Base interactions energy: -467.563 where: short stacking energy: -203.169 Base-Backbone interact. energy: -0.303 local terms energy: -226.453425 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_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: 86 Temperature: 1.100000 Total energy: -676.505418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.505418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.505418 (E_RNA) where: Base-Base interactions energy: -469.552 where: short stacking energy: -205.498 Base-Backbone interact. energy: -0.962 local terms energy: -205.991156 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -44.117 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -55.070 Dist. restrs. and SS energy: 0.000 (S_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: 86 Temperature: 1.150000 Total energy: -629.591116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.591116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.591116 (E_RNA) where: Base-Base interactions energy: -427.492 where: short stacking energy: -197.395 Base-Backbone interact. energy: -0.715 local terms energy: -201.383523 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -39.289 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -547.561553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.561553 (E_RNA) where: Base-Base interactions energy: -345.791 where: short stacking energy: -169.712 Base-Backbone interact. energy: 2.518 local terms energy: -204.288259 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -512.548801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.548801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.548801 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.932 local terms energy: -174.417010 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -45.569 flat angles C4'-P-C4' energy: -40.671 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -345.022265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022265 (E_RNA) where: Base-Base interactions energy: -190.568 where: short stacking energy: -89.996 Base-Backbone interact. energy: -0.789 local terms energy: -153.665773 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -276.058118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.058118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.058118 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -88.678 Base-Backbone interact. energy: 0.189 local terms energy: -132.524846 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_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: -835.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.871738 (E_RNA) where: Base-Base interactions energy: -593.205 where: short stacking energy: -236.603 Base-Backbone interact. energy: -2.058 local terms energy: -240.609388 where: bonds (distance) C4'-P energy: -47.887 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -793.354959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.354959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.354959 (E_RNA) where: Base-Base interactions energy: -547.110 where: short stacking energy: -252.801 Base-Backbone interact. energy: -0.843 local terms energy: -245.401594 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -73.367 Dist. restrs. and SS energy: 0.000 (S_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: -755.794310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.794310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.794310 (E_RNA) where: Base-Base interactions energy: -510.204 where: short stacking energy: -229.452 Base-Backbone interact. energy: -0.251 local terms energy: -245.339382 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -48.225 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.000 (S_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: 87 Temperature: 1.050000 Total energy: -697.865012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.865012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.865012 (E_RNA) where: Base-Base interactions energy: -466.536 where: short stacking energy: -217.969 Base-Backbone interact. energy: 0.646 local terms energy: -231.974190 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -60.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -690.310329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.310329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.310329 (E_RNA) where: Base-Base interactions energy: -450.007 where: short stacking energy: -197.012 Base-Backbone interact. energy: -2.093 local terms energy: -238.209851 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -51.518 flat angles C4'-P-C4' energy: -44.471 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -60.799 Dist. restrs. and SS energy: 0.000 (S_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: 87 Temperature: 1.150000 Total energy: -635.321246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.321246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.321246 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -179.593 Base-Backbone interact. energy: -1.066 local terms energy: -219.556127 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -48.980 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -541.145475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.145475 (E_RNA) where: Base-Base interactions energy: -346.649 where: short stacking energy: -180.889 Base-Backbone interact. energy: 2.258 local terms energy: -196.754588 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -502.675855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.675855 (E_RNA) where: Base-Base interactions energy: -341.207 where: short stacking energy: -142.233 Base-Backbone interact. energy: 2.428 local terms energy: -163.897002 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -33.536 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -340.397870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.397870 (E_RNA) where: Base-Base interactions energy: -198.361 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.792 local terms energy: -141.245573 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -305.594176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.594176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.594176 (E_RNA) where: Base-Base interactions energy: -169.199 where: short stacking energy: -88.391 Base-Backbone interact. energy: 2.506 local terms energy: -138.900720 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -796.556827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.556827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.556827 (E_RNA) where: Base-Base interactions energy: -561.651 where: short stacking energy: -243.374 Base-Backbone interact. energy: -1.026 local terms energy: -233.879700 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -51.691 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -35.668 tors. eta vs tors. theta energy: -65.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -819.594709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.594709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.594709 (E_RNA) where: Base-Base interactions energy: -568.264 where: short stacking energy: -229.994 Base-Backbone interact. energy: -1.353 local terms energy: -249.978034 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -66.939 Dist. restrs. and SS energy: 0.000 (S_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: -758.116509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.116509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.116509 (E_RNA) where: Base-Base interactions energy: -513.589 where: short stacking energy: -229.417 Base-Backbone interact. energy: -2.668 local terms energy: -241.859806 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -736.606232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.606232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.606232 (E_RNA) where: Base-Base interactions energy: -503.906 where: short stacking energy: -224.079 Base-Backbone interact. energy: -1.596 local terms energy: -231.104254 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_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: 88 Temperature: 1.100000 Total energy: -657.883203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.883203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.883203 (E_RNA) where: Base-Base interactions energy: -440.464 where: short stacking energy: -189.888 Base-Backbone interact. energy: 0.129 local terms energy: -217.548359 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -43.243 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -681.682928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.682928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.682928 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -198.021 Base-Backbone interact. energy: -2.525 local terms energy: -225.897013 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -57.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -529.693294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.693294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.693294 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -153.291 Base-Backbone interact. energy: -1.218 local terms energy: -179.275557 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -509.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.316610 (E_RNA) where: Base-Base interactions energy: -345.001 where: short stacking energy: -158.718 Base-Backbone interact. energy: 0.163 local terms energy: -164.478361 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -48.802 flat angles C4'-P-C4' energy: -41.236 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -359.592267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.592267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.592267 (E_RNA) where: Base-Base interactions energy: -215.433 where: short stacking energy: -115.665 Base-Backbone interact. energy: -1.152 local terms energy: -143.007405 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -318.417132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.417132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.417132 (E_RNA) where: Base-Base interactions energy: -155.694 where: short stacking energy: -91.103 Base-Backbone interact. energy: 1.658 local terms energy: -164.380887 where: bonds (distance) C4'-P energy: -46.960 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -825.872370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.872370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.872370 (E_RNA) where: Base-Base interactions energy: -570.373 where: short stacking energy: -234.337 Base-Backbone interact. energy: -2.123 local terms energy: -253.376039 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -43.487 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 0.950000 Total energy: -805.361768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.361768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.361768 (E_RNA) where: Base-Base interactions energy: -560.928 where: short stacking energy: -230.103 Base-Backbone interact. energy: -1.515 local terms energy: -242.918893 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.000 (S_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: -787.363661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.363661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.363661 (E_RNA) where: Base-Base interactions energy: -559.263 where: short stacking energy: -240.633 Base-Backbone interact. energy: 1.104 local terms energy: -229.204847 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -33.091 tors. eta vs tors. theta energy: -62.893 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 1.050000 Total energy: -717.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.836743 (E_RNA) where: Base-Base interactions energy: -480.496 where: short stacking energy: -216.485 Base-Backbone interact. energy: -0.991 local terms energy: -236.349624 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -61.566 Dist. restrs. and SS energy: 0.000 (S_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: 89 Temperature: 1.100000 Total energy: -670.150337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.150337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.150337 (E_RNA) where: Base-Base interactions energy: -443.727 where: short stacking energy: -202.817 Base-Backbone interact. energy: -1.041 local terms energy: -225.382767 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -52.988 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -692.935964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.935964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.935964 (E_RNA) where: Base-Base interactions energy: -459.150 where: short stacking energy: -212.441 Base-Backbone interact. energy: 0.290 local terms energy: -234.076068 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -536.281915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.281915 (E_RNA) where: Base-Base interactions energy: -337.773 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.543 local terms energy: -197.966010 where: bonds (distance) C4'-P energy: -46.430 bonds (distance) P-C4' energy: -47.861 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -519.040934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.040934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.040934 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -140.043 Base-Backbone interact. energy: -1.237 local terms energy: -178.009998 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -362.949800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.949800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.949800 (E_RNA) where: Base-Base interactions energy: -234.535 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.976 local terms energy: -127.438454 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -289.846477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.846477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.846477 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -79.964 Base-Backbone interact. energy: 0.910 local terms energy: -143.574213 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -827.242362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.242362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.242362 (E_RNA) where: Base-Base interactions energy: -565.283 where: short stacking energy: -248.216 Base-Backbone interact. energy: -1.680 local terms energy: -260.279511 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -51.368 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -38.845 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.000 (S_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: 90 Temperature: 0.950000 Total energy: -809.069941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.069941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.069941 (E_RNA) where: Base-Base interactions energy: -558.552 where: short stacking energy: -234.005 Base-Backbone interact. energy: -1.729 local terms energy: -248.789160 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 0.000 (S_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: 90 Temperature: 1.000000 Total energy: -790.789109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.789109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.789109 (E_RNA) where: Base-Base interactions energy: -536.051 where: short stacking energy: -240.947 Base-Backbone interact. energy: -0.908 local terms energy: -253.830428 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -50.895 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -64.328 Dist. restrs. and SS energy: 0.000 (S_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: 90 Temperature: 1.050000 Total energy: -685.463142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.463142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.463142 (E_RNA) where: Base-Base interactions energy: -454.854 where: short stacking energy: -206.458 Base-Backbone interact. energy: -2.022 local terms energy: -228.587167 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -704.406907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.406907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.406907 (E_RNA) where: Base-Base interactions energy: -477.147 where: short stacking energy: -214.892 Base-Backbone interact. energy: 0.529 local terms energy: -227.788783 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -59.869 Dist. restrs. and SS energy: 0.000 (S_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: 90 Temperature: 1.150000 Total energy: -642.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.564391 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -194.563 Base-Backbone interact. energy: 0.868 local terms energy: -213.136439 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -599.734862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.734862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734862 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -171.789 Base-Backbone interact. energy: -1.330 local terms energy: -222.900510 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -51.628 flat angles C4'-P-C4' energy: -51.417 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -509.463935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.463935 (E_RNA) where: Base-Base interactions energy: -346.737 where: short stacking energy: -142.476 Base-Backbone interact. energy: -1.230 local terms energy: -161.496671 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -326.207300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.207300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.207300 (E_RNA) where: Base-Base interactions energy: -163.185 where: short stacking energy: -88.446 Base-Backbone interact. energy: -0.563 local terms energy: -162.459250 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -59.636 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -280.866613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.866613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.866613 (E_RNA) where: Base-Base interactions energy: -134.482 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.588 local terms energy: -145.797101 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -813.758361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.758361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.758361 (E_RNA) where: Base-Base interactions energy: -550.234 where: short stacking energy: -234.208 Base-Backbone interact. energy: -1.693 local terms energy: -261.830845 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -39.729 tors. eta vs tors. theta energy: -71.666 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 0.950000 Total energy: -803.767635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.767635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.767635 (E_RNA) where: Base-Base interactions energy: -544.779 where: short stacking energy: -241.929 Base-Backbone interact. energy: -4.493 local terms energy: -254.495058 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -73.419 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.000000 Total energy: -787.682621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.682621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.682621 (E_RNA) where: Base-Base interactions energy: -545.226 where: short stacking energy: -213.991 Base-Backbone interact. energy: 1.083 local terms energy: -243.539299 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -695.839281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.839281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.839281 (E_RNA) where: Base-Base interactions energy: -476.339 where: short stacking energy: -213.574 Base-Backbone interact. energy: -0.934 local terms energy: -218.565896 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -55.810 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.100000 Total energy: -688.140541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.140541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.140541 (E_RNA) where: Base-Base interactions energy: -464.494 where: short stacking energy: -217.592 Base-Backbone interact. energy: -0.641 local terms energy: -223.005332 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -52.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -613.984946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.984946 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -184.776 Base-Backbone interact. energy: 0.464 local terms energy: -186.036535 where: bonds (distance) C4'-P energy: -46.641 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -580.370655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.370655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.370655 (E_RNA) where: Base-Base interactions energy: -372.045 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.844 local terms energy: -207.481933 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -40.159 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -462.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.778043 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -124.725 Base-Backbone interact. energy: -1.021 local terms energy: -164.766019 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -297.055781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.055781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.055781 (E_RNA) where: Base-Base interactions energy: -152.418 where: short stacking energy: -107.369 Base-Backbone interact. energy: 3.182 local terms energy: -147.820009 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -206.817769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.817769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.817769 (E_RNA) where: Base-Base interactions energy: -82.454 where: short stacking energy: -70.948 Base-Backbone interact. energy: 0.642 local terms energy: -125.006410 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -813.238369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.238369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.238369 (E_RNA) where: Base-Base interactions energy: -557.348 where: short stacking energy: -258.984 Base-Backbone interact. energy: -0.428 local terms energy: -255.462355 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -55.396 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -74.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -801.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.264109 (E_RNA) where: Base-Base interactions energy: -550.865 where: short stacking energy: -256.158 Base-Backbone interact. energy: -0.904 local terms energy: -249.494655 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -51.123 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -73.743 Dist. restrs. and SS energy: 0.000 (S_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: 92 Temperature: 1.000000 Total energy: -774.697965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.697965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.697965 (E_RNA) where: Base-Base interactions energy: -542.571 where: short stacking energy: -233.074 Base-Backbone interact. energy: -3.124 local terms energy: -229.003572 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -67.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -729.797569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.797569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.797569 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -233.351 Base-Backbone interact. energy: -0.659 local terms energy: -241.706543 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -37.943 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -660.687001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.687001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.687001 (E_RNA) where: Base-Base interactions energy: -442.964 where: short stacking energy: -207.198 Base-Backbone interact. energy: -1.057 local terms energy: -216.666400 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -39.758 flat angles P-C4'-P energy: -28.882 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -634.344045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.344045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.344045 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -181.748 Base-Backbone interact. energy: -0.000 local terms energy: -203.171140 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -603.766498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.766498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766498 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -180.143 Base-Backbone interact. energy: 4.812 local terms energy: -199.294665 where: bonds (distance) C4'-P energy: -48.371 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -41.556 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -499.159585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.159585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.159585 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -146.271 Base-Backbone interact. energy: 0.141 local terms energy: -162.971476 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -248.724471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724471 (E_RNA) where: Base-Base interactions energy: -104.234 where: short stacking energy: -73.032 Base-Backbone interact. energy: -1.710 local terms energy: -142.780491 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -272.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.212752 (E_RNA) where: Base-Base interactions energy: -138.958 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.865 local terms energy: -132.389537 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -2.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -825.691284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.691284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.691284 (E_RNA) where: Base-Base interactions energy: -555.849 where: short stacking energy: -252.458 Base-Backbone interact. energy: -0.978 local terms energy: -268.864018 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -51.482 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 0.950000 Total energy: -796.453320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.453320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.453320 (E_RNA) where: Base-Base interactions energy: -557.370 where: short stacking energy: -234.682 Base-Backbone interact. energy: -2.209 local terms energy: -236.873756 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -48.855 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -778.779228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.779228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.779228 (E_RNA) where: Base-Base interactions energy: -542.830 where: short stacking energy: -247.661 Base-Backbone interact. energy: 0.558 local terms energy: -236.507571 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -49.725 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -717.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.473463 (E_RNA) where: Base-Base interactions energy: -480.465 where: short stacking energy: -209.803 Base-Backbone interact. energy: -0.371 local terms energy: -236.637023 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -649.680947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.680947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.680947 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -186.904 Base-Backbone interact. energy: 0.956 local terms energy: -221.267509 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -41.510 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -34.830 tors. eta vs tors. theta energy: -54.046 Dist. restrs. and SS energy: 0.000 (S_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: 93 Temperature: 1.150000 Total energy: -609.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418725 (E_RNA) where: Base-Base interactions energy: -398.094 where: short stacking energy: -179.156 Base-Backbone interact. energy: -0.304 local terms energy: -211.021110 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -48.010 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -54.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -568.384644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.384644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.384644 (E_RNA) where: Base-Base interactions energy: -392.101 where: short stacking energy: -177.255 Base-Backbone interact. energy: -1.229 local terms energy: -175.055333 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -39.346 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -498.922400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.922400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.922400 (E_RNA) where: Base-Base interactions energy: -327.189 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.392 local terms energy: -171.340817 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -293.014176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.014176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.014176 (E_RNA) where: Base-Base interactions energy: -144.635 where: short stacking energy: -90.289 Base-Backbone interact. energy: -1.915 local terms energy: -146.464644 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -279.751653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.751653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751653 (E_RNA) where: Base-Base interactions energy: -143.299 where: short stacking energy: -69.283 Base-Backbone interact. energy: 0.196 local terms energy: -136.648567 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -806.869488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.869488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.869488 (E_RNA) where: Base-Base interactions energy: -552.408 where: short stacking energy: -252.204 Base-Backbone interact. energy: -1.172 local terms energy: -253.289488 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -71.584 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 0.950000 Total energy: -818.999602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.999602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.999602 (E_RNA) where: Base-Base interactions energy: -569.364 where: short stacking energy: -232.298 Base-Backbone interact. energy: -0.167 local terms energy: -249.468332 where: bonds (distance) C4'-P energy: -51.639 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -48.907 flat angles P-C4'-P energy: -36.173 tors. eta vs tors. theta energy: -66.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -755.574464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.574464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.574464 (E_RNA) where: Base-Base interactions energy: -503.028 where: short stacking energy: -214.518 Base-Backbone interact. energy: -1.288 local terms energy: -251.258942 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -57.553 flat angles P-C4'-P energy: -38.972 tors. eta vs tors. theta energy: -62.645 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 1.050000 Total energy: -734.970630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.970630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.970630 (E_RNA) where: Base-Base interactions energy: -497.837 where: short stacking energy: -216.876 Base-Backbone interact. energy: 0.069 local terms energy: -237.202692 where: bonds (distance) C4'-P energy: -49.775 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -50.238 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 1.100000 Total energy: -619.579887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.579887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.579887 (E_RNA) where: Base-Base interactions energy: -407.823 where: short stacking energy: -183.939 Base-Backbone interact. energy: 4.108 local terms energy: -215.864881 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -41.190 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.000 (S_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: 94 Temperature: 1.150000 Total energy: -622.221324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.221324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.221324 (E_RNA) where: Base-Base interactions energy: -438.717 where: short stacking energy: -190.405 Base-Backbone interact. energy: -0.320 local terms energy: -183.183912 where: bonds (distance) C4'-P energy: -37.401 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -536.809688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.809688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.809688 (E_RNA) where: Base-Base interactions energy: -341.911 where: short stacking energy: -139.271 Base-Backbone interact. energy: -1.740 local terms energy: -193.157925 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -490.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.979744 (E_RNA) where: Base-Base interactions energy: -319.899 where: short stacking energy: -154.189 Base-Backbone interact. energy: -1.053 local terms energy: -170.028044 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -302.005232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.005232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.005232 (E_RNA) where: Base-Base interactions energy: -147.390 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.229 local terms energy: -154.386270 where: bonds (distance) C4'-P energy: -36.623 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -11.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -277.371314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.371314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.371314 (E_RNA) where: Base-Base interactions energy: -154.785 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.590 local terms energy: -121.996510 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -2.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -805.499332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.499332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.499332 (E_RNA) where: Base-Base interactions energy: -547.788 where: short stacking energy: -243.932 Base-Backbone interact. energy: -2.078 local terms energy: -255.633735 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -56.780 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -782.641749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.641749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.641749 (E_RNA) where: Base-Base interactions energy: -536.694 where: short stacking energy: -239.018 Base-Backbone interact. energy: -1.262 local terms energy: -244.686501 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -55.880 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.000 (S_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: 95 Temperature: 1.000000 Total energy: -773.253000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.253000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.253000 (E_RNA) where: Base-Base interactions energy: -548.747 where: short stacking energy: -220.090 Base-Backbone interact. energy: 0.275 local terms energy: -224.781096 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -35.653 tors. eta vs tors. theta energy: -54.620 Dist. restrs. and SS energy: 0.000 (S_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: 95 Temperature: 1.050000 Total energy: -714.705104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.705104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.705104 (E_RNA) where: Base-Base interactions energy: -493.110 where: short stacking energy: -225.374 Base-Backbone interact. energy: 2.206 local terms energy: -223.801030 where: bonds (distance) C4'-P energy: -39.198 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -54.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -644.654134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.654134 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -189.736 Base-Backbone interact. energy: -3.290 local terms energy: -215.517058 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -39.517 flat angles C4'-P-C4' energy: -48.389 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.000 (S_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: 95 Temperature: 1.150000 Total energy: -663.534103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.534103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.534103 (E_RNA) where: Base-Base interactions energy: -449.599 where: short stacking energy: -196.157 Base-Backbone interact. energy: -0.563 local terms energy: -213.372783 where: bonds (distance) C4'-P energy: -41.447 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -561.400722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400722 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -158.563 Base-Backbone interact. energy: -2.758 local terms energy: -188.485458 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -502.628706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.628706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.628706 (E_RNA) where: Base-Base interactions energy: -334.501 where: short stacking energy: -150.467 Base-Backbone interact. energy: -1.478 local terms energy: -166.650464 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -30.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -317.293783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293783 (E_RNA) where: Base-Base interactions energy: -193.691 where: short stacking energy: -105.749 Base-Backbone interact. energy: -1.285 local terms energy: -122.318117 where: bonds (distance) C4'-P energy: -40.462 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -283.050673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.050673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.050673 (E_RNA) where: Base-Base interactions energy: -136.392 where: short stacking energy: -67.957 Base-Backbone interact. energy: -0.522 local terms energy: -146.137357 where: bonds (distance) C4'-P energy: -39.424 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -0.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -807.976553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.976553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.976553 (E_RNA) where: Base-Base interactions energy: -544.414 where: short stacking energy: -265.549 Base-Backbone interact. energy: -0.367 local terms energy: -263.195146 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -56.282 flat angles P-C4'-P energy: -42.034 tors. eta vs tors. theta energy: -71.945 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 0.950000 Total energy: -790.070052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.070052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.070052 (E_RNA) where: Base-Base interactions energy: -533.569 where: short stacking energy: -235.965 Base-Backbone interact. energy: -1.189 local terms energy: -255.311948 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -37.804 tors. eta vs tors. theta energy: -65.758 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 1.000000 Total energy: -796.272168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.272168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.272168 (E_RNA) where: Base-Base interactions energy: -542.353 where: short stacking energy: -220.397 Base-Backbone interact. energy: -2.642 local terms energy: -251.277441 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -59.212 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 1.050000 Total energy: -699.877408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.877408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.877408 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -208.919 Base-Backbone interact. energy: -0.701 local terms energy: -213.280977 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.000 (S_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: 96 Temperature: 1.100000 Total energy: -692.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.188189 (E_RNA) where: Base-Base interactions energy: -460.846 where: short stacking energy: -210.558 Base-Backbone interact. energy: -0.365 local terms energy: -230.976735 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -61.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -630.011097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.011097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.011097 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -182.059 Base-Backbone interact. energy: -0.503 local terms energy: -210.013873 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -46.382 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -544.424013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.424013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424013 (E_RNA) where: Base-Base interactions energy: -351.845 where: short stacking energy: -158.862 Base-Backbone interact. energy: -1.392 local terms energy: -191.186586 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -482.065327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.065327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.065327 (E_RNA) where: Base-Base interactions energy: -300.659 where: short stacking energy: -128.583 Base-Backbone interact. energy: 0.858 local terms energy: -182.263605 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -348.010347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.010347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.010347 (E_RNA) where: Base-Base interactions energy: -171.866 where: short stacking energy: -97.551 Base-Backbone interact. energy: -0.879 local terms energy: -175.265827 where: bonds (distance) C4'-P energy: -39.900 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -306.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.929024 (E_RNA) where: Base-Base interactions energy: -149.776 where: short stacking energy: -74.224 Base-Backbone interact. energy: -1.186 local terms energy: -155.966982 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -785.501020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.501020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.501020 (E_RNA) where: Base-Base interactions energy: -528.589 where: short stacking energy: -248.122 Base-Backbone interact. energy: -0.839 local terms energy: -256.072798 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 0.950000 Total energy: -778.181640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.181640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.181640 (E_RNA) where: Base-Base interactions energy: -528.970 where: short stacking energy: -234.709 Base-Backbone interact. energy: -0.903 local terms energy: -248.308365 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -55.467 flat angles C4'-P-C4' energy: -51.674 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 1.000000 Total energy: -776.694652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.694652 (E_RNA) where: Base-Base interactions energy: -515.668 where: short stacking energy: -219.985 Base-Backbone interact. energy: -0.573 local terms energy: -260.454284 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -55.874 flat angles C4'-P-C4' energy: -50.736 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -62.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -720.163683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.163683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.163683 (E_RNA) where: Base-Base interactions energy: -483.650 where: short stacking energy: -209.023 Base-Backbone interact. energy: -0.851 local terms energy: -235.663045 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -60.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -699.860101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.860101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.860101 (E_RNA) where: Base-Base interactions energy: -477.693 where: short stacking energy: -214.245 Base-Backbone interact. energy: -1.301 local terms energy: -220.865912 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -61.179 Dist. restrs. and SS energy: 0.000 (S_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: 97 Temperature: 1.150000 Total energy: -631.177053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.177053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.177053 (E_RNA) where: Base-Base interactions energy: -442.603 where: short stacking energy: -183.942 Base-Backbone interact. energy: 2.047 local terms energy: -190.621524 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -520.046234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.046234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.046234 (E_RNA) where: Base-Base interactions energy: -326.740 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.881 local terms energy: -194.187150 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -493.151305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.151305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.151305 (E_RNA) where: Base-Base interactions energy: -320.439 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.567 local terms energy: -172.146214 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -364.456412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.456412 (E_RNA) where: Base-Base interactions energy: -207.778 where: short stacking energy: -120.580 Base-Backbone interact. energy: -0.492 local terms energy: -156.186247 where: bonds (distance) C4'-P energy: -33.504 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -319.804310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.804310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.804310 (E_RNA) where: Base-Base interactions energy: -166.570 where: short stacking energy: -89.516 Base-Backbone interact. energy: 0.871 local terms energy: -154.105082 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -792.023106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.023106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.023106 (E_RNA) where: Base-Base interactions energy: -535.593 where: short stacking energy: -254.310 Base-Backbone interact. energy: 0.033 local terms energy: -256.463074 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -52.122 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -75.779 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 0.950000 Total energy: -790.192441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.192441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.192441 (E_RNA) where: Base-Base interactions energy: -547.630 where: short stacking energy: -251.032 Base-Backbone interact. energy: -0.558 local terms energy: -242.003831 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -62.404 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.000000 Total energy: -747.810881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.810881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.810881 (E_RNA) where: Base-Base interactions energy: -495.830 where: short stacking energy: -228.324 Base-Backbone interact. energy: -0.507 local terms energy: -251.473886 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -51.563 flat angles C4'-P-C4' energy: -52.579 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -742.083351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.083351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.083351 (E_RNA) where: Base-Base interactions energy: -505.302 where: short stacking energy: -212.948 Base-Backbone interact. energy: -0.542 local terms energy: -236.239358 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -61.217 Dist. restrs. and SS energy: 0.000 (S_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: 98 Temperature: 1.100000 Total energy: -671.686266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.686266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.686266 (E_RNA) where: Base-Base interactions energy: -449.212 where: short stacking energy: -204.928 Base-Backbone interact. energy: -2.237 local terms energy: -220.237808 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -37.456 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -693.770834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.770834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.770834 (E_RNA) where: Base-Base interactions energy: -478.926 where: short stacking energy: -215.904 Base-Backbone interact. energy: -0.443 local terms energy: -214.402408 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -58.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -517.166785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.166785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166785 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -152.687 Base-Backbone interact. energy: 1.687 local terms energy: -149.589418 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -499.805924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.805924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.805924 (E_RNA) where: Base-Base interactions energy: -310.733 where: short stacking energy: -125.102 Base-Backbone interact. energy: 3.208 local terms energy: -192.280816 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -371.269015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.269015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.269015 (E_RNA) where: Base-Base interactions energy: -199.930 where: short stacking energy: -112.876 Base-Backbone interact. energy: 0.524 local terms energy: -171.862639 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -41.307 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -272.156005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.156005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.156005 (E_RNA) where: Base-Base interactions energy: -120.785 where: short stacking energy: -68.976 Base-Backbone interact. energy: -0.480 local terms energy: -150.890753 where: bonds (distance) C4'-P energy: -44.108 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: 9.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -794.088888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.088888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.088888 (E_RNA) where: Base-Base interactions energy: -538.753 where: short stacking energy: -246.744 Base-Backbone interact. energy: -2.116 local terms energy: -253.220236 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 0.950000 Total energy: -781.670052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.670052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.670052 (E_RNA) where: Base-Base interactions energy: -534.300 where: short stacking energy: -236.439 Base-Backbone interact. energy: -0.290 local terms energy: -247.079953 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -55.318 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.000000 Total energy: -771.861669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.861669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.861669 (E_RNA) where: Base-Base interactions energy: -528.861 where: short stacking energy: -245.087 Base-Backbone interact. energy: -1.217 local terms energy: -241.783249 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -54.515 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -68.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -767.267655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.267655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.267655 (E_RNA) where: Base-Base interactions energy: -525.692 where: short stacking energy: -222.502 Base-Backbone interact. energy: -0.719 local terms energy: -240.856860 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 0.000 (S_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: 99 Temperature: 1.100000 Total energy: -690.004051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.004051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.004051 (E_RNA) where: Base-Base interactions energy: -456.300 where: short stacking energy: -219.221 Base-Backbone interact. energy: -0.025 local terms energy: -233.679254 where: bonds (distance) C4'-P energy: -49.858 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -61.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -696.064789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.064789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.064789 (E_RNA) where: Base-Base interactions energy: -471.562 where: short stacking energy: -216.287 Base-Backbone interact. energy: -0.257 local terms energy: -224.246438 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -47.714 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -60.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -503.010094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.010094 (E_RNA) where: Base-Base interactions energy: -312.463 where: short stacking energy: -136.195 Base-Backbone interact. energy: -2.201 local terms energy: -188.345920 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -37.459 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -498.215461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.215461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215461 (E_RNA) where: Base-Base interactions energy: -316.550 where: short stacking energy: -140.302 Base-Backbone interact. energy: 0.483 local terms energy: -182.148284 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -37.989 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -360.151969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.151969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.151969 (E_RNA) where: Base-Base interactions energy: -188.375 where: short stacking energy: -102.629 Base-Backbone interact. energy: 0.517 local terms energy: -172.293414 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -292.177910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.177910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.177910 (E_RNA) where: Base-Base interactions energy: -148.647 where: short stacking energy: -82.355 Base-Backbone interact. energy: -2.053 local terms energy: -141.477329 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -12.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -806.680211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.680211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.680211 (E_RNA) where: Base-Base interactions energy: -542.887 where: short stacking energy: -242.803 Base-Backbone interact. energy: -0.200 local terms energy: -263.593818 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 0.000 (S_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: 100 Temperature: 0.950000 Total energy: -804.080215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.080215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.080215 (E_RNA) where: Base-Base interactions energy: -538.451 where: short stacking energy: -236.737 Base-Backbone interact. energy: -1.394 local terms energy: -264.234874 where: bonds (distance) C4'-P energy: -52.987 bonds (distance) P-C4' energy: -48.747 flat angles C4'-P-C4' energy: -54.840 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -66.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -786.065999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.065999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.065999 (E_RNA) where: Base-Base interactions energy: -554.192 where: short stacking energy: -229.834 Base-Backbone interact. energy: -1.730 local terms energy: -230.144526 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -49.118 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 0.000 (S_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: 100 Temperature: 1.050000 Total energy: -739.801109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.801109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.801109 (E_RNA) where: Base-Base interactions energy: -499.536 where: short stacking energy: -225.208 Base-Backbone interact. energy: -0.636 local terms energy: -239.628947 where: bonds (distance) C4'-P energy: -51.162 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -54.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -666.357302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.357302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.357302 (E_RNA) where: Base-Base interactions energy: -449.327 where: short stacking energy: -186.014 Base-Backbone interact. energy: -0.551 local terms energy: -216.478557 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -696.519905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.519905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.519905 (E_RNA) where: Base-Base interactions energy: -465.330 where: short stacking energy: -219.808 Base-Backbone interact. energy: -2.106 local terms energy: -229.083289 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -522.710432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.710432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.710432 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -143.915 Base-Backbone interact. energy: 0.125 local terms energy: -184.413486 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -34.704 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -493.726830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.726830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726830 (E_RNA) where: Base-Base interactions energy: -311.920 where: short stacking energy: -137.976 Base-Backbone interact. energy: -1.131 local terms energy: -180.675210 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -37.625 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -28.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -325.525997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525997 (E_RNA) where: Base-Base interactions energy: -156.883 where: short stacking energy: -87.345 Base-Backbone interact. energy: -0.591 local terms energy: -168.051823 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -301.736989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.736989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.736989 (E_RNA) where: Base-Base interactions energy: -146.972 where: short stacking energy: -80.753 Base-Backbone interact. energy: -1.696 local terms energy: -153.069712 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -787.234246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.234246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.234246 (E_RNA) where: Base-Base interactions energy: -531.978 where: short stacking energy: -234.622 Base-Backbone interact. energy: -1.247 local terms energy: -254.009399 where: bonds (distance) C4'-P energy: -50.756 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -59.282 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -63.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -792.556434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.556434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.556434 (E_RNA) where: Base-Base interactions energy: -557.165 where: short stacking energy: -233.052 Base-Backbone interact. energy: -0.406 local terms energy: -234.985244 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -64.472 Dist. restrs. and SS energy: 0.000 (S_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: 101 Temperature: 1.000000 Total energy: -760.908196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.908196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.908196 (E_RNA) where: Base-Base interactions energy: -521.582 where: short stacking energy: -226.351 Base-Backbone interact. energy: -1.252 local terms energy: -238.074204 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.000 (S_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: 101 Temperature: 1.050000 Total energy: -702.936774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.936774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.936774 (E_RNA) where: Base-Base interactions energy: -466.241 where: short stacking energy: -210.541 Base-Backbone interact. energy: -0.948 local terms energy: -235.747106 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -673.125077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.125077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.125077 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -209.127 Base-Backbone interact. energy: 0.492 local terms energy: -235.292288 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -643.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.850848 (E_RNA) where: Base-Base interactions energy: -431.755 where: short stacking energy: -187.705 Base-Backbone interact. energy: 0.060 local terms energy: -212.155145 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -53.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -504.375891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.375891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.375891 (E_RNA) where: Base-Base interactions energy: -325.430 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.242 local terms energy: -178.704201 where: bonds (distance) C4'-P energy: -35.710 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -49.782 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.897853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.897853 (E_RNA) where: Base-Base interactions energy: -350.650 where: short stacking energy: -145.138 Base-Backbone interact. energy: 0.438 local terms energy: -169.686372 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -314.175701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.175701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.175701 (E_RNA) where: Base-Base interactions energy: -157.300 where: short stacking energy: -95.652 Base-Backbone interact. energy: 0.817 local terms energy: -157.692687 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -274.004490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.004490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.004490 (E_RNA) where: Base-Base interactions energy: -135.490 where: short stacking energy: -78.308 Base-Backbone interact. energy: 1.668 local terms energy: -140.181953 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_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: -814.041389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.041389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.041389 (E_RNA) where: Base-Base interactions energy: -560.688 where: short stacking energy: -231.686 Base-Backbone interact. energy: -1.083 local terms energy: -252.270179 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -54.157 flat angles P-C4'-P energy: -32.810 tors. eta vs tors. theta energy: -63.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -781.978727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.978727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.978727 (E_RNA) where: Base-Base interactions energy: -525.651 where: short stacking energy: -233.029 Base-Backbone interact. energy: -0.844 local terms energy: -255.484132 where: bonds (distance) C4'-P energy: -52.668 bonds (distance) P-C4' energy: -51.794 flat angles C4'-P-C4' energy: -47.980 flat angles P-C4'-P energy: -42.231 tors. eta vs tors. theta energy: -60.811 Dist. restrs. and SS energy: 0.000 (S_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: 102 Temperature: 1.000000 Total energy: -742.962205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.962205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.962205 (E_RNA) where: Base-Base interactions energy: -507.824 where: short stacking energy: -220.082 Base-Backbone interact. energy: -2.189 local terms energy: -232.948587 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -53.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -686.330921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.330921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.330921 (E_RNA) where: Base-Base interactions energy: -457.393 where: short stacking energy: -200.970 Base-Backbone interact. energy: -1.030 local terms energy: -227.907566 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -648.045284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.045284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.045284 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -204.926 Base-Backbone interact. energy: -0.422 local terms energy: -216.756936 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -670.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.604312 (E_RNA) where: Base-Base interactions energy: -460.147 where: short stacking energy: -195.952 Base-Backbone interact. energy: -0.626 local terms energy: -209.831174 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -49.073 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -54.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -547.192531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.192531 (E_RNA) where: Base-Base interactions energy: -339.646 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.559 local terms energy: -206.987414 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -502.094980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.094980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.094980 (E_RNA) where: Base-Base interactions energy: -319.845 where: short stacking energy: -169.049 Base-Backbone interact. energy: -0.571 local terms energy: -181.679009 where: bonds (distance) C4'-P energy: -31.089 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -287.784757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.784757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.784757 (E_RNA) where: Base-Base interactions energy: -147.832 where: short stacking energy: -69.911 Base-Backbone interact. energy: 2.245 local terms energy: -142.197115 where: bonds (distance) C4'-P energy: -36.502 bonds (distance) P-C4' energy: -40.219 flat angles C4'-P-C4' energy: -37.314 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -285.643848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.643848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.643848 (E_RNA) where: Base-Base interactions energy: -132.433 where: short stacking energy: -89.806 Base-Backbone interact. energy: 4.352 local terms energy: -157.562641 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_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: -832.950581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.950581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.950581 (E_RNA) where: Base-Base interactions energy: -578.576 where: short stacking energy: -223.821 Base-Backbone interact. energy: -4.983 local terms energy: -249.391890 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -45.616 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -58.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -785.894787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.894787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.894787 (E_RNA) where: Base-Base interactions energy: -539.407 where: short stacking energy: -237.815 Base-Backbone interact. energy: -1.199 local terms energy: -245.289161 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -49.254 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 0.000 (S_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: 103 Temperature: 1.000000 Total energy: -750.635703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.635703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.635703 (E_RNA) where: Base-Base interactions energy: -512.118 where: short stacking energy: -233.178 Base-Backbone interact. energy: 1.156 local terms energy: -239.673003 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -40.132 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -41.707 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -707.944103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.944103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.944103 (E_RNA) where: Base-Base interactions energy: -471.035 where: short stacking energy: -221.403 Base-Backbone interact. energy: -1.222 local terms energy: -235.686623 where: bonds (distance) C4'-P energy: -44.256 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -59.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -677.444319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.444319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.444319 (E_RNA) where: Base-Base interactions energy: -457.036 where: short stacking energy: -200.345 Base-Backbone interact. energy: -0.889 local terms energy: -219.519262 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -49.294 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -680.634371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.634371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.634371 (E_RNA) where: Base-Base interactions energy: -475.399 where: short stacking energy: -221.406 Base-Backbone interact. energy: -0.823 local terms energy: -204.412814 where: bonds (distance) C4'-P energy: -37.062 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -539.341868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.341868 (E_RNA) where: Base-Base interactions energy: -362.063 where: short stacking energy: -151.243 Base-Backbone interact. energy: -1.417 local terms energy: -175.862584 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -466.855695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.855695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.855695 (E_RNA) where: Base-Base interactions energy: -278.942 where: short stacking energy: -146.895 Base-Backbone interact. energy: -1.603 local terms energy: -186.311306 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -307.221752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.221752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.221752 (E_RNA) where: Base-Base interactions energy: -172.844 where: short stacking energy: -98.922 Base-Backbone interact. energy: 5.129 local terms energy: -139.506652 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -302.833998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.833998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.833998 (E_RNA) where: Base-Base interactions energy: -141.997 where: short stacking energy: -77.348 Base-Backbone interact. energy: -0.562 local terms energy: -160.274925 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -29.062 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -815.946305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.946305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.946305 (E_RNA) where: Base-Base interactions energy: -564.309 where: short stacking energy: -258.775 Base-Backbone interact. energy: -1.622 local terms energy: -250.015287 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -52.958 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: 0.000 (S_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: 104 Temperature: 0.950000 Total energy: -788.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.132500 (E_RNA) where: Base-Base interactions energy: -541.767 where: short stacking energy: -229.112 Base-Backbone interact. energy: -1.628 local terms energy: -244.736765 where: bonds (distance) C4'-P energy: -49.688 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -67.154 Dist. restrs. and SS energy: 0.000 (S_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: 104 Temperature: 1.000000 Total energy: -772.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.536571 (E_RNA) where: Base-Base interactions energy: -528.420 where: short stacking energy: -226.789 Base-Backbone interact. energy: -1.002 local terms energy: -243.115312 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -39.944 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: 0.000 (S_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: 104 Temperature: 1.050000 Total energy: -703.873594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.873594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.873594 (E_RNA) where: Base-Base interactions energy: -496.397 where: short stacking energy: -227.418 Base-Backbone interact. energy: -1.250 local terms energy: -206.226609 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -37.902 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -59.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -706.403088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.403088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.403088 (E_RNA) where: Base-Base interactions energy: -477.394 where: short stacking energy: -206.488 Base-Backbone interact. energy: 2.808 local terms energy: -231.816203 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -45.197 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -62.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -637.909734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.909734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.909734 (E_RNA) where: Base-Base interactions energy: -426.921 where: short stacking energy: -185.421 Base-Backbone interact. energy: -0.662 local terms energy: -210.326744 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -49.237 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -490.664029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.664029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.664029 (E_RNA) where: Base-Base interactions energy: -297.834 where: short stacking energy: -134.913 Base-Backbone interact. energy: -0.790 local terms energy: -192.039863 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -44.939 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -504.880878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.880878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880878 (E_RNA) where: Base-Base interactions energy: -333.953 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.940 local terms energy: -169.988174 where: bonds (distance) C4'-P energy: -38.504 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -346.618753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.618753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.618753 (E_RNA) where: Base-Base interactions energy: -183.762 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.131 local terms energy: -162.725693 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -43.122 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -265.150743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.150743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.150743 (E_RNA) where: Base-Base interactions energy: -112.016 where: short stacking energy: -54.908 Base-Backbone interact. energy: -1.580 local terms energy: -151.555360 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -0.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -818.524666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.524666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.524666 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -245.015 Base-Backbone interact. energy: -1.398 local terms energy: -273.542257 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -60.171 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -73.558 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 0.950000 Total energy: -789.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.899385 (E_RNA) where: Base-Base interactions energy: -552.117 where: short stacking energy: -238.226 Base-Backbone interact. energy: 0.189 local terms energy: -237.971001 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -67.659 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.000000 Total energy: -794.594964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.594964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.594964 (E_RNA) where: Base-Base interactions energy: -557.280 where: short stacking energy: -231.032 Base-Backbone interact. energy: -1.708 local terms energy: -235.606579 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.000 (S_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: 105 Temperature: 1.050000 Total energy: -708.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.368704 (E_RNA) where: Base-Base interactions energy: -488.277 where: short stacking energy: -201.830 Base-Backbone interact. energy: -1.732 local terms energy: -218.358982 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -61.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -720.434191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.434191 (E_RNA) where: Base-Base interactions energy: -495.893 where: short stacking energy: -215.276 Base-Backbone interact. energy: -0.486 local terms energy: -224.055724 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -58.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -698.942653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.942653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.942653 (E_RNA) where: Base-Base interactions energy: -478.689 where: short stacking energy: -221.309 Base-Backbone interact. energy: -0.283 local terms energy: -219.970694 where: bonds (distance) C4'-P energy: -38.353 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -48.816 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -504.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248772 (E_RNA) where: Base-Base interactions energy: -320.306 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.633 local terms energy: -183.310146 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -33.863 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -519.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.317456 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -137.541 Base-Backbone interact. energy: -1.883 local terms energy: -168.150337 where: bonds (distance) C4'-P energy: -35.575 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -21.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -302.489474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.489474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.489474 (E_RNA) where: Base-Base interactions energy: -164.157 where: short stacking energy: -74.839 Base-Backbone interact. energy: 0.442 local terms energy: -138.774559 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: 0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -274.071784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.071784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.071784 (E_RNA) where: Base-Base interactions energy: -132.714 where: short stacking energy: -70.598 Base-Backbone interact. energy: 2.014 local terms energy: -143.371598 where: bonds (distance) C4'-P energy: -47.424 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -810.195622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.195622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.195622 (E_RNA) where: Base-Base interactions energy: -557.740 where: short stacking energy: -243.278 Base-Backbone interact. energy: 2.278 local terms energy: -254.732780 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -65.861 Dist. restrs. and SS energy: 0.000 (S_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: 106 Temperature: 0.950000 Total energy: -811.140408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.140408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.140408 (E_RNA) where: Base-Base interactions energy: -556.465 where: short stacking energy: -241.909 Base-Backbone interact. energy: 1.395 local terms energy: -256.070551 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -47.503 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -71.424 Dist. restrs. and SS energy: 0.000 (S_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: 106 Temperature: 1.000000 Total energy: -752.563975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.563975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.563975 (E_RNA) where: Base-Base interactions energy: -533.765 where: short stacking energy: -217.021 Base-Backbone interact. energy: 0.296 local terms energy: -219.095122 where: bonds (distance) C4'-P energy: -38.863 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -44.504 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -59.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -733.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.717810 (E_RNA) where: Base-Base interactions energy: -503.197 where: short stacking energy: -218.356 Base-Backbone interact. energy: -1.153 local terms energy: -229.368141 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -58.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -706.629891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.629891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.629891 (E_RNA) where: Base-Base interactions energy: -487.815 where: short stacking energy: -212.223 Base-Backbone interact. energy: -0.381 local terms energy: -218.434216 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -64.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -659.840048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.840048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.840048 (E_RNA) where: Base-Base interactions energy: -443.679 where: short stacking energy: -193.258 Base-Backbone interact. energy: -1.387 local terms energy: -214.774073 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -524.492978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492978 (E_RNA) where: Base-Base interactions energy: -331.908 where: short stacking energy: -148.523 Base-Backbone interact. energy: 0.547 local terms energy: -193.132047 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -447.886180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.886180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.886180 (E_RNA) where: Base-Base interactions energy: -279.926 where: short stacking energy: -130.136 Base-Backbone interact. energy: -1.752 local terms energy: -166.208460 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -20.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -294.951799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.951799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.951799 (E_RNA) where: Base-Base interactions energy: -142.817 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.561 local terms energy: -151.574164 where: bonds (distance) C4'-P energy: -35.959 bonds (distance) P-C4' energy: -41.835 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -283.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.844553 (E_RNA) where: Base-Base interactions energy: -134.160 where: short stacking energy: -68.997 Base-Backbone interact. energy: -1.413 local terms energy: -148.271625 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -814.748356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.748356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.748356 (E_RNA) where: Base-Base interactions energy: -566.217 where: short stacking energy: -245.282 Base-Backbone interact. energy: 2.319 local terms energy: -250.850575 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -57.735 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -798.892285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.892285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.892285 (E_RNA) where: Base-Base interactions energy: -550.413 where: short stacking energy: -251.689 Base-Backbone interact. energy: 0.551 local terms energy: -249.030537 where: bonds (distance) C4'-P energy: -40.667 bonds (distance) P-C4' energy: -48.550 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -69.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -770.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.468790 (E_RNA) where: Base-Base interactions energy: -541.164 where: short stacking energy: -228.747 Base-Backbone interact. energy: -1.272 local terms energy: -228.033371 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -708.626881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.626881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.626881 (E_RNA) where: Base-Base interactions energy: -482.366 where: short stacking energy: -227.859 Base-Backbone interact. energy: 0.691 local terms energy: -226.951919 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -43.745 flat angles C4'-P-C4' energy: -50.110 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.000 (S_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: 107 Temperature: 1.100000 Total energy: -708.997170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.997170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.997170 (E_RNA) where: Base-Base interactions energy: -495.433 where: short stacking energy: -218.876 Base-Backbone interact. energy: -1.777 local terms energy: -211.787319 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -635.995747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.995747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.995747 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -182.350 Base-Backbone interact. energy: -0.755 local terms energy: -208.455307 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -553.108555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.108555 (E_RNA) where: Base-Base interactions energy: -384.734 where: short stacking energy: -143.161 Base-Backbone interact. energy: -0.933 local terms energy: -167.442066 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -36.306 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -418.770996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.770996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.770996 (E_RNA) where: Base-Base interactions energy: -263.450 where: short stacking energy: -122.658 Base-Backbone interact. energy: -0.518 local terms energy: -154.803094 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -15.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -318.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.501070 (E_RNA) where: Base-Base interactions energy: -177.123 where: short stacking energy: -102.968 Base-Backbone interact. energy: 5.217 local terms energy: -146.594681 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -317.684655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.684655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.684655 (E_RNA) where: Base-Base interactions energy: -163.444 where: short stacking energy: -92.531 Base-Backbone interact. energy: -1.003 local terms energy: -153.237594 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -4.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -808.914719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.914719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.914719 (E_RNA) where: Base-Base interactions energy: -547.671 where: short stacking energy: -245.865 Base-Backbone interact. energy: -0.667 local terms energy: -260.576560 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -40.784 tors. eta vs tors. theta energy: -69.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -788.640833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.640833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.640833 (E_RNA) where: Base-Base interactions energy: -545.568 where: short stacking energy: -252.201 Base-Backbone interact. energy: -1.210 local terms energy: -241.862003 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -754.069313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.069313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.069313 (E_RNA) where: Base-Base interactions energy: -510.012 where: short stacking energy: -225.620 Base-Backbone interact. energy: -3.966 local terms energy: -240.091252 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -51.143 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -684.702193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.702193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.702193 (E_RNA) where: Base-Base interactions energy: -453.447 where: short stacking energy: -208.299 Base-Backbone interact. energy: -0.954 local terms energy: -230.301221 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -51.131 flat angles C4'-P-C4' energy: -53.898 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -53.140 Dist. restrs. and SS energy: 0.000 (S_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: 108 Temperature: 1.100000 Total energy: -691.857529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.857529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.857529 (E_RNA) where: Base-Base interactions energy: -459.958 where: short stacking energy: -200.905 Base-Backbone interact. energy: 2.179 local terms energy: -234.078416 where: bonds (distance) C4'-P energy: -51.306 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -624.097686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.097686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.097686 (E_RNA) where: Base-Base interactions energy: -423.540 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.196 local terms energy: -200.361612 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -30.371 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -573.802025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.802025 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.531 local terms energy: -170.340424 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -410.726649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.726649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.726649 (E_RNA) where: Base-Base interactions energy: -260.562 where: short stacking energy: -131.113 Base-Backbone interact. energy: -1.776 local terms energy: -148.389270 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -316.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.664136 (E_RNA) where: Base-Base interactions energy: -172.009 where: short stacking energy: -79.686 Base-Backbone interact. energy: 0.819 local terms energy: -145.473960 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -285.666068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.666068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666068 (E_RNA) where: Base-Base interactions energy: -152.346 where: short stacking energy: -84.558 Base-Backbone interact. energy: -0.818 local terms energy: -132.502490 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: 4.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -819.133247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.133247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.133247 (E_RNA) where: Base-Base interactions energy: -558.348 where: short stacking energy: -266.002 Base-Backbone interact. energy: -0.224 local terms energy: -260.561666 where: bonds (distance) C4'-P energy: -43.118 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -57.292 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -70.989 Dist. restrs. and SS energy: 0.000 (S_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: -781.360725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.360725 (E_RNA) where: Base-Base interactions energy: -546.464 where: short stacking energy: -215.975 Base-Backbone interact. energy: -0.738 local terms energy: -234.158880 where: bonds (distance) C4'-P energy: -33.418 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -776.835333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.835333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.835333 (E_RNA) where: Base-Base interactions energy: -540.213 where: short stacking energy: -239.386 Base-Backbone interact. energy: -1.513 local terms energy: -235.109336 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -64.912 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.050000 Total energy: -723.815392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.815392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.815392 (E_RNA) where: Base-Base interactions energy: -510.989 where: short stacking energy: -201.352 Base-Backbone interact. energy: -0.060 local terms energy: -212.766596 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_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: 109 Temperature: 1.100000 Total energy: -638.547825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.547825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.547825 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -191.764 Base-Backbone interact. energy: -0.771 local terms energy: -208.144195 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -56.770 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -579.257255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.257255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257255 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -162.056 Base-Backbone interact. energy: 0.497 local terms energy: -188.933735 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -583.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.541790 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.735 local terms energy: -193.745842 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -38.696 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -465.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.420246 (E_RNA) where: Base-Base interactions energy: -301.412 where: short stacking energy: -133.189 Base-Backbone interact. energy: -0.445 local terms energy: -163.562465 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -297.587359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.587359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.587359 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.705 local terms energy: -133.361418 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -294.065592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.065592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.065592 (E_RNA) where: Base-Base interactions energy: -150.540 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.575 local terms energy: -142.951157 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -40.290 flat angles C4'-P-C4' energy: -38.997 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -793.092778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.092778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.092778 (E_RNA) where: Base-Base interactions energy: -544.673 where: short stacking energy: -233.344 Base-Backbone interact. energy: -1.353 local terms energy: -247.067244 where: bonds (distance) C4'-P energy: -51.370 bonds (distance) P-C4' energy: -53.870 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -788.259001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.259001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.259001 (E_RNA) where: Base-Base interactions energy: -541.741 where: short stacking energy: -251.474 Base-Backbone interact. energy: 0.160 local terms energy: -246.677505 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -68.804 Dist. restrs. and SS energy: 0.000 (S_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: 110 Temperature: 1.000000 Total energy: -712.779660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.779660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.779660 (E_RNA) where: Base-Base interactions energy: -478.939 where: short stacking energy: -209.153 Base-Backbone interact. energy: -1.396 local terms energy: -232.444480 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -53.860 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -757.040236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.040236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.040236 (E_RNA) where: Base-Base interactions energy: -514.539 where: short stacking energy: -231.399 Base-Backbone interact. energy: -1.484 local terms energy: -241.016824 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.000 (S_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: 110 Temperature: 1.100000 Total energy: -674.995239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.995239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.995239 (E_RNA) where: Base-Base interactions energy: -446.891 where: short stacking energy: -196.925 Base-Backbone interact. energy: -1.041 local terms energy: -227.062745 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -55.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -572.418671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.418671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.418671 (E_RNA) where: Base-Base interactions energy: -393.057 where: short stacking energy: -166.670 Base-Backbone interact. energy: 3.589 local terms energy: -182.950076 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -39.170 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -608.029111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029111 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -188.407 Base-Backbone interact. energy: 0.504 local terms energy: -201.164172 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -484.951621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.951621 (E_RNA) where: Base-Base interactions energy: -282.068 where: short stacking energy: -137.813 Base-Backbone interact. energy: 1.675 local terms energy: -204.558448 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -36.513 flat angles P-C4'-P energy: -36.017 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -316.367041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.367041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.367041 (E_RNA) where: Base-Base interactions energy: -172.947 where: short stacking energy: -82.530 Base-Backbone interact. energy: -0.662 local terms energy: -142.757996 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -327.951639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.951639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.951639 (E_RNA) where: Base-Base interactions energy: -175.927 where: short stacking energy: -73.467 Base-Backbone interact. energy: -3.017 local terms energy: -149.007448 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -772.144729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.144729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.144729 (E_RNA) where: Base-Base interactions energy: -523.144 where: short stacking energy: -213.931 Base-Backbone interact. energy: -1.793 local terms energy: -247.208142 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -60.673 Dist. restrs. and SS energy: 0.000 (S_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: 111 Temperature: 0.950000 Total energy: -781.772934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.772934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.772934 (E_RNA) where: Base-Base interactions energy: -534.714 where: short stacking energy: -247.194 Base-Backbone interact. energy: -1.896 local terms energy: -245.162897 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -54.802 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -67.983 Dist. restrs. and SS energy: 0.000 (S_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: 111 Temperature: 1.000000 Total energy: -752.253186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.253186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.253186 (E_RNA) where: Base-Base interactions energy: -507.369 where: short stacking energy: -237.007 Base-Backbone interact. energy: 0.527 local terms energy: -245.411146 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -36.922 tors. eta vs tors. theta energy: -60.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -735.248415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.248415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.248415 (E_RNA) where: Base-Base interactions energy: -500.114 where: short stacking energy: -216.465 Base-Backbone interact. energy: -1.937 local terms energy: -233.197402 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -674.783621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.783621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.783621 (E_RNA) where: Base-Base interactions energy: -462.035 where: short stacking energy: -191.708 Base-Backbone interact. energy: 0.630 local terms energy: -213.379505 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -618.053497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.053497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.053497 (E_RNA) where: Base-Base interactions energy: -416.220 where: short stacking energy: -187.502 Base-Backbone interact. energy: 1.014 local terms energy: -202.847009 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -542.467968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.467968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.467968 (E_RNA) where: Base-Base interactions energy: -364.001 where: short stacking energy: -150.453 Base-Backbone interact. energy: -0.468 local terms energy: -177.999236 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -516.509909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.509909 (E_RNA) where: Base-Base interactions energy: -340.461 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.277 local terms energy: -175.771921 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -43.241 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -369.299832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.299832 (E_RNA) where: Base-Base interactions energy: -210.639 where: short stacking energy: -101.554 Base-Backbone interact. energy: 0.880 local terms energy: -159.541703 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -37.882 tors. eta vs tors. theta energy: -11.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -319.634778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.634778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.634778 (E_RNA) where: Base-Base interactions energy: -181.749 where: short stacking energy: -85.469 Base-Backbone interact. energy: -0.082 local terms energy: -137.803466 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -813.018658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.018658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.018658 (E_RNA) where: Base-Base interactions energy: -553.139 where: short stacking energy: -258.563 Base-Backbone interact. energy: 0.837 local terms energy: -260.716925 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -54.181 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: 0.000 (S_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: -786.305201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.305201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.305201 (E_RNA) where: Base-Base interactions energy: -540.600 where: short stacking energy: -222.375 Base-Backbone interact. energy: 2.052 local terms energy: -247.757621 where: bonds (distance) C4'-P energy: -50.884 bonds (distance) P-C4' energy: -49.367 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -61.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -774.180175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.180175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.180175 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -233.611 Base-Backbone interact. energy: -0.530 local terms energy: -241.535890 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 0.000 (S_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: 112 Temperature: 1.050000 Total energy: -704.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.688606 (E_RNA) where: Base-Base interactions energy: -485.521 where: short stacking energy: -231.920 Base-Backbone interact. energy: -0.500 local terms energy: -218.667451 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -56.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -630.813378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.813378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.813378 (E_RNA) where: Base-Base interactions energy: -419.989 where: short stacking energy: -207.349 Base-Backbone interact. energy: -0.336 local terms energy: -210.488176 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -645.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.986847 (E_RNA) where: Base-Base interactions energy: -433.424 where: short stacking energy: -196.313 Base-Backbone interact. energy: -1.020 local terms energy: -211.542784 where: bonds (distance) C4'-P energy: -41.032 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -545.561536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.561536 (E_RNA) where: Base-Base interactions energy: -355.825 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.977 local terms energy: -188.759236 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -39.769 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -485.612339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.612339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.612339 (E_RNA) where: Base-Base interactions energy: -307.796 where: short stacking energy: -141.689 Base-Backbone interact. energy: 0.223 local terms energy: -178.039194 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -25.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -372.640534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.640534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.640534 (E_RNA) where: Base-Base interactions energy: -221.618 where: short stacking energy: -109.618 Base-Backbone interact. energy: 1.055 local terms energy: -152.077694 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -317.065356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065356 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -80.571 Base-Backbone interact. energy: -0.134 local terms energy: -162.735519 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -45.830 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -9.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -808.451985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.451985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.451985 (E_RNA) where: Base-Base interactions energy: -546.547 where: short stacking energy: -252.624 Base-Backbone interact. energy: -0.828 local terms energy: -261.076910 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -51.821 flat angles C4'-P-C4' energy: -59.496 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -72.903 Dist. restrs. and SS energy: 0.000 (S_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: 113 Temperature: 0.950000 Total energy: -772.232049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.232049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.232049 (E_RNA) where: Base-Base interactions energy: -517.256 where: short stacking energy: -223.326 Base-Backbone interact. energy: -0.505 local terms energy: -254.470227 where: bonds (distance) C4'-P energy: -54.289 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -768.344931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.344931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.344931 (E_RNA) where: Base-Base interactions energy: -516.397 where: short stacking energy: -233.833 Base-Backbone interact. energy: -0.936 local terms energy: -251.012820 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: 0.000 (S_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: 113 Temperature: 1.050000 Total energy: -707.119178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.119178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.119178 (E_RNA) where: Base-Base interactions energy: -472.548 where: short stacking energy: -213.509 Base-Backbone interact. energy: 0.830 local terms energy: -235.400471 where: bonds (distance) C4'-P energy: -51.612 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -655.633011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.633011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.633011 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -204.038 Base-Backbone interact. energy: -0.348 local terms energy: -218.387579 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -39.266 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -54.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -591.287242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.287242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287242 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -189.122 Base-Backbone interact. energy: -1.732 local terms energy: -222.905735 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -612.642599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.642599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642599 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.902 local terms energy: -211.765702 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -41.563 flat angles C4'-P-C4' energy: -42.245 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -358.097421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.097421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.097421 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -108.985 Base-Backbone interact. energy: 0.498 local terms energy: -152.819448 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -506.113052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.113052 (E_RNA) where: Base-Base interactions energy: -327.419 where: short stacking energy: -151.584 Base-Backbone interact. energy: -0.675 local terms energy: -178.019473 where: bonds (distance) C4'-P energy: -40.024 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -315.223919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.223919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.223919 (E_RNA) where: Base-Base interactions energy: -175.418 where: short stacking energy: -106.290 Base-Backbone interact. energy: 0.198 local terms energy: -140.004104 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_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: 114 Temperature: 0.900000 Total energy: -805.089441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.089441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.089441 (E_RNA) where: Base-Base interactions energy: -558.486 where: short stacking energy: -238.441 Base-Backbone interact. energy: -0.206 local terms energy: -246.397974 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -54.725 flat angles P-C4'-P energy: -32.950 tors. eta vs tors. theta energy: -62.801 Dist. restrs. and SS energy: 0.000 (S_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: 114 Temperature: 0.950000 Total energy: -787.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.673108 (E_RNA) where: Base-Base interactions energy: -534.836 where: short stacking energy: -247.571 Base-Backbone interact. energy: -1.663 local terms energy: -251.173756 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -70.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -789.448820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.448820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.448820 (E_RNA) where: Base-Base interactions energy: -538.746 where: short stacking energy: -227.791 Base-Backbone interact. energy: -2.203 local terms energy: -248.499244 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -722.006005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.006005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.006005 (E_RNA) where: Base-Base interactions energy: -493.723 where: short stacking energy: -224.210 Base-Backbone interact. energy: 2.422 local terms energy: -230.705167 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -55.256 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -57.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -627.507611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.507611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.507611 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -184.015 Base-Backbone interact. energy: -0.456 local terms energy: -202.582006 where: bonds (distance) C4'-P energy: -37.122 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -45.719 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -578.788562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.788562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.788562 (E_RNA) where: Base-Base interactions energy: -368.495 where: short stacking energy: -170.268 Base-Backbone interact. energy: -0.482 local terms energy: -209.811564 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -619.074362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.074362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074362 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -195.911 Base-Backbone interact. energy: 1.059 local terms energy: -194.651259 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -337.209896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.209896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.209896 (E_RNA) where: Base-Base interactions energy: -187.102 where: short stacking energy: -101.662 Base-Backbone interact. energy: -1.645 local terms energy: -148.463342 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -5.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -409.143038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.143038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.143038 (E_RNA) where: Base-Base interactions energy: -265.522 where: short stacking energy: -107.237 Base-Backbone interact. energy: -1.373 local terms energy: -142.247677 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -301.024126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.024126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.024126 (E_RNA) where: Base-Base interactions energy: -154.501 where: short stacking energy: -90.851 Base-Backbone interact. energy: -1.762 local terms energy: -144.761323 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -11.496 Dist. restrs. and SS energy: 0.000 (S_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: 115 Temperature: 0.900000 Total energy: -804.771619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.771619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.771619 (E_RNA) where: Base-Base interactions energy: -555.394 where: short stacking energy: -240.507 Base-Backbone interact. energy: -1.325 local terms energy: -248.052492 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -786.486181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.486181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.486181 (E_RNA) where: Base-Base interactions energy: -552.636 where: short stacking energy: -232.595 Base-Backbone interact. energy: -1.892 local terms energy: -231.958370 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -56.992 Dist. restrs. and SS energy: 0.000 (S_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: 115 Temperature: 1.000000 Total energy: -777.135077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.135077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.135077 (E_RNA) where: Base-Base interactions energy: -531.398 where: short stacking energy: -239.894 Base-Backbone interact. energy: 1.823 local terms energy: -247.560384 where: bonds (distance) C4'-P energy: -36.143 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -70.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -709.649515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.649515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.649515 (E_RNA) where: Base-Base interactions energy: -475.452 where: short stacking energy: -227.601 Base-Backbone interact. energy: -0.518 local terms energy: -233.679499 where: bonds (distance) C4'-P energy: -46.817 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -639.425857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.425857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.425857 (E_RNA) where: Base-Base interactions energy: -442.980 where: short stacking energy: -193.400 Base-Backbone interact. energy: -1.124 local terms energy: -195.321233 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -633.193805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.193805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.193805 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -188.706 Base-Backbone interact. energy: 1.795 local terms energy: -189.464973 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -38.465 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -563.275956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.275956 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -174.373 Base-Backbone interact. energy: 1.825 local terms energy: -208.109180 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -419.787651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.787651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.787651 (E_RNA) where: Base-Base interactions energy: -246.934 where: short stacking energy: -121.022 Base-Backbone interact. energy: 0.543 local terms energy: -173.396908 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -316.045899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.045899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045899 (E_RNA) where: Base-Base interactions energy: -175.010 where: short stacking energy: -92.245 Base-Backbone interact. energy: -0.247 local terms energy: -140.788175 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -279.430023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.430023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.430023 (E_RNA) where: Base-Base interactions energy: -152.918 where: short stacking energy: -88.465 Base-Backbone interact. energy: 3.014 local terms energy: -129.526450 where: bonds (distance) C4'-P energy: -41.203 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -806.174544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.174544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.174544 (E_RNA) where: Base-Base interactions energy: -556.336 where: short stacking energy: -257.549 Base-Backbone interact. energy: -1.261 local terms energy: -248.577603 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.000 (S_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: 116 Temperature: 0.950000 Total energy: -780.856927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.856927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.856927 (E_RNA) where: Base-Base interactions energy: -534.211 where: short stacking energy: -226.757 Base-Backbone interact. energy: -3.032 local terms energy: -243.614769 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -67.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -800.838814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.838814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.838814 (E_RNA) where: Base-Base interactions energy: -541.576 where: short stacking energy: -241.158 Base-Backbone interact. energy: -1.162 local terms energy: -258.101261 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -736.027074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.027074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.027074 (E_RNA) where: Base-Base interactions energy: -504.510 where: short stacking energy: -213.580 Base-Backbone interact. energy: -1.151 local terms energy: -230.366677 where: bonds (distance) C4'-P energy: -52.089 bonds (distance) P-C4' energy: -36.858 flat angles C4'-P-C4' energy: -56.160 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -667.940052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.940052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.940052 (E_RNA) where: Base-Base interactions energy: -448.275 where: short stacking energy: -209.299 Base-Backbone interact. energy: 0.444 local terms energy: -220.108634 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -53.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -636.592803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.592803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.592803 (E_RNA) where: Base-Base interactions energy: -433.064 where: short stacking energy: -188.121 Base-Backbone interact. energy: 1.601 local terms energy: -205.129926 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -525.026132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.026132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.026132 (E_RNA) where: Base-Base interactions energy: -338.886 where: short stacking energy: -147.656 Base-Backbone interact. energy: -1.363 local terms energy: -184.777855 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -28.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -438.173487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.173487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.173487 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -122.842 Base-Backbone interact. energy: -0.418 local terms energy: -176.954960 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -45.302 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -315.598522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.598522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.598522 (E_RNA) where: Base-Base interactions energy: -178.060 where: short stacking energy: -104.543 Base-Backbone interact. energy: -1.746 local terms energy: -135.792586 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -11.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -333.417318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.417318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.417318 (E_RNA) where: Base-Base interactions energy: -188.686 where: short stacking energy: -98.615 Base-Backbone interact. energy: -0.604 local terms energy: -144.127160 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -34.323 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -814.113290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.113290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.113290 (E_RNA) where: Base-Base interactions energy: -551.578 where: short stacking energy: -247.024 Base-Backbone interact. energy: -0.694 local terms energy: -261.841368 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -45.199 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -802.361122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.361122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.361122 (E_RNA) where: Base-Base interactions energy: -551.299 where: short stacking energy: -226.544 Base-Backbone interact. energy: -0.548 local terms energy: -250.514126 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.000 (S_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: -763.155347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.155347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.155347 (E_RNA) where: Base-Base interactions energy: -517.822 where: short stacking energy: -227.176 Base-Backbone interact. energy: -1.207 local terms energy: -244.126407 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -58.097 Dist. restrs. and SS energy: 0.000 (S_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: 117 Temperature: 1.050000 Total energy: -751.090856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.090856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.090856 (E_RNA) where: Base-Base interactions energy: -502.020 where: short stacking energy: -225.267 Base-Backbone interact. energy: -1.063 local terms energy: -248.007711 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -55.628 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -62.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -661.056633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.056633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.056633 (E_RNA) where: Base-Base interactions energy: -447.596 where: short stacking energy: -203.737 Base-Backbone interact. energy: 0.350 local terms energy: -213.810249 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -635.594966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.594966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.594966 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -169.883 Base-Backbone interact. energy: -1.316 local terms energy: -188.543952 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -30.130 tors. eta vs tors. theta energy: -45.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.379125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379125 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -156.151 Base-Backbone interact. energy: 0.968 local terms energy: -205.785973 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -407.689444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.689444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.689444 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -137.161 Base-Backbone interact. energy: -0.151 local terms energy: -170.901617 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -48.254 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -21.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -408.052812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.052812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052812 (E_RNA) where: Base-Base interactions energy: -255.223 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.893 local terms energy: -151.936281 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -325.347537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.347537 (E_RNA) where: Base-Base interactions energy: -175.447 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.999 local terms energy: -148.901164 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -15.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -807.399849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.399849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.399849 (E_RNA) where: Base-Base interactions energy: -534.642 where: short stacking energy: -247.054 Base-Backbone interact. energy: -3.676 local terms energy: -269.081393 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -57.587 flat angles P-C4'-P energy: -42.270 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -804.450700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.450700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.450700 (E_RNA) where: Base-Base interactions energy: -554.725 where: short stacking energy: -235.418 Base-Backbone interact. energy: 0.974 local terms energy: -250.699407 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -40.368 tors. eta vs tors. theta energy: -65.341 Dist. restrs. and SS energy: 0.000 (S_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: -764.772526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.772526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.772526 (E_RNA) where: Base-Base interactions energy: -531.405 where: short stacking energy: -221.794 Base-Backbone interact. energy: 0.303 local terms energy: -233.670550 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -57.927 Dist. restrs. and SS energy: 0.000 (S_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: 118 Temperature: 1.050000 Total energy: -728.366335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.366335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.366335 (E_RNA) where: Base-Base interactions energy: -482.628 where: short stacking energy: -219.715 Base-Backbone interact. energy: -0.554 local terms energy: -245.184336 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -644.156326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.156326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.156326 (E_RNA) where: Base-Base interactions energy: -445.495 where: short stacking energy: -175.492 Base-Backbone interact. energy: 2.573 local terms energy: -201.234311 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -604.215777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.215777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215777 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -185.464 Base-Backbone interact. energy: -0.543 local terms energy: -207.466623 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -46.566 flat angles P-C4'-P energy: -36.188 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -561.957546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.957546 (E_RNA) where: Base-Base interactions energy: -370.548 where: short stacking energy: -161.732 Base-Backbone interact. energy: -0.751 local terms energy: -190.658853 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -426.626463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.626463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.626463 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -130.541 Base-Backbone interact. energy: -0.597 local terms energy: -184.266410 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -49.295 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -20.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -432.283046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.283046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.283046 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -109.951 Base-Backbone interact. energy: 1.796 local terms energy: -177.176106 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -20.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -313.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.382720 (E_RNA) where: Base-Base interactions energy: -177.325 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.313 local terms energy: -135.745624 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -802.975460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.975460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.975460 (E_RNA) where: Base-Base interactions energy: -545.017 where: short stacking energy: -243.411 Base-Backbone interact. energy: 0.008 local terms energy: -257.966170 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 0.950000 Total energy: -793.027628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.027628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.027628 (E_RNA) where: Base-Base interactions energy: -558.814 where: short stacking energy: -237.465 Base-Backbone interact. energy: -1.289 local terms energy: -232.924357 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -31.870 tors. eta vs tors. theta energy: -60.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -777.865273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.865273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.865273 (E_RNA) where: Base-Base interactions energy: -546.464 where: short stacking energy: -234.376 Base-Backbone interact. energy: -1.293 local terms energy: -230.108333 where: bonds (distance) C4'-P energy: -38.871 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -661.129365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.129365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.129365 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -190.211 Base-Backbone interact. energy: -0.248 local terms energy: -221.896722 where: bonds (distance) C4'-P energy: -44.716 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -54.374 Dist. restrs. and SS energy: 0.000 (S_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: 119 Temperature: 1.100000 Total energy: -704.719408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.719408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.719408 (E_RNA) where: Base-Base interactions energy: -467.686 where: short stacking energy: -216.307 Base-Backbone interact. energy: 1.822 local terms energy: -238.855313 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -60.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -593.546816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.546816 (E_RNA) where: Base-Base interactions energy: -392.490 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.968 local terms energy: -200.088802 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -624.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.543545 (E_RNA) where: Base-Base interactions energy: -399.789 where: short stacking energy: -188.264 Base-Backbone interact. energy: -1.131 local terms energy: -223.623992 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -464.237335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.237335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.237335 (E_RNA) where: Base-Base interactions energy: -294.468 where: short stacking energy: -124.609 Base-Backbone interact. energy: -1.872 local terms energy: -167.896775 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -428.953839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.953839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.953839 (E_RNA) where: Base-Base interactions energy: -252.391 where: short stacking energy: -128.300 Base-Backbone interact. energy: -1.863 local terms energy: -174.699191 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -46.148 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -351.131748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.131748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.131748 (E_RNA) where: Base-Base interactions energy: -189.355 where: short stacking energy: -100.820 Base-Backbone interact. energy: -1.004 local terms energy: -160.772722 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -37.030 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -11.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -792.176247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.176247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.176247 (E_RNA) where: Base-Base interactions energy: -533.277 where: short stacking energy: -241.851 Base-Backbone interact. energy: -1.065 local terms energy: -257.834319 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -62.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -815.187512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.187512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.187512 (E_RNA) where: Base-Base interactions energy: -561.681 where: short stacking energy: -233.327 Base-Backbone interact. energy: -1.341 local terms energy: -252.165948 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -779.215428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.215428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.215428 (E_RNA) where: Base-Base interactions energy: -540.811 where: short stacking energy: -251.373 Base-Backbone interact. energy: 1.356 local terms energy: -239.760737 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -68.276 Dist. restrs. and SS energy: 0.000 (S_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: 120 Temperature: 1.050000 Total energy: -723.004165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.004165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.004165 (E_RNA) where: Base-Base interactions energy: -487.781 where: short stacking energy: -220.633 Base-Backbone interact. energy: -1.782 local terms energy: -233.441009 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -45.502 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -59.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -696.281966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.281966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.281966 (E_RNA) where: Base-Base interactions energy: -453.862 where: short stacking energy: -221.214 Base-Backbone interact. energy: -0.594 local terms energy: -241.825347 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -608.282277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.282277 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -191.954 Base-Backbone interact. energy: -1.022 local terms energy: -190.290120 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -573.892650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.892650 (E_RNA) where: Base-Base interactions energy: -376.392 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.495 local terms energy: -197.005624 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -476.449841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.449841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.449841 (E_RNA) where: Base-Base interactions energy: -299.415 where: short stacking energy: -124.184 Base-Backbone interact. energy: -2.022 local terms energy: -175.012648 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -39.499 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -393.881464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.881464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.881464 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -101.036 Base-Backbone interact. energy: -0.496 local terms energy: -174.507908 where: bonds (distance) C4'-P energy: -43.565 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.301 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -328.251241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.251241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.251241 (E_RNA) where: Base-Base interactions energy: -190.706 where: short stacking energy: -102.215 Base-Backbone interact. energy: -0.721 local terms energy: -136.824105 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -20.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -807.999498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.999498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.999498 (E_RNA) where: Base-Base interactions energy: -546.229 where: short stacking energy: -237.204 Base-Backbone interact. energy: 0.065 local terms energy: -261.835523 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -56.585 flat angles C4'-P-C4' energy: -56.564 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -63.798 Dist. restrs. and SS energy: 0.000 (S_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: -802.864362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.864362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.864362 (E_RNA) where: Base-Base interactions energy: -554.467 where: short stacking energy: -219.745 Base-Backbone interact. energy: -1.017 local terms energy: -247.379879 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -39.391 tors. eta vs tors. theta energy: -62.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -784.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.957402 (E_RNA) where: Base-Base interactions energy: -529.972 where: short stacking energy: -227.826 Base-Backbone interact. energy: -2.932 local terms energy: -252.053111 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -37.814 tors. eta vs tors. theta energy: -68.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -692.905442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.905442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.905442 (E_RNA) where: Base-Base interactions energy: -460.536 where: short stacking energy: -214.722 Base-Backbone interact. energy: 0.699 local terms energy: -233.068466 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: 0.000 (S_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: 121 Temperature: 1.100000 Total energy: -715.674163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.674163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.674163 (E_RNA) where: Base-Base interactions energy: -492.729 where: short stacking energy: -221.783 Base-Backbone interact. energy: -0.108 local terms energy: -222.837059 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -633.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.370485 (E_RNA) where: Base-Base interactions energy: -441.647 where: short stacking energy: -195.365 Base-Backbone interact. energy: 1.525 local terms energy: -193.247947 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -48.913 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -554.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049087 (E_RNA) where: Base-Base interactions energy: -369.912 where: short stacking energy: -159.088 Base-Backbone interact. energy: 1.482 local terms energy: -185.619174 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -474.799085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.799085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.799085 (E_RNA) where: Base-Base interactions energy: -284.752 where: short stacking energy: -134.044 Base-Backbone interact. energy: 0.798 local terms energy: -190.844747 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -423.583193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.583193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.583193 (E_RNA) where: Base-Base interactions energy: -281.495 where: short stacking energy: -119.155 Base-Backbone interact. energy: -1.588 local terms energy: -140.499462 where: bonds (distance) C4'-P energy: -35.451 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -14.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -332.298003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298003 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -110.826 Base-Backbone interact. energy: 4.835 local terms energy: -150.355274 where: bonds (distance) C4'-P energy: -33.954 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -809.397671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.397671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.397671 (E_RNA) where: Base-Base interactions energy: -551.912 where: short stacking energy: -248.895 Base-Backbone interact. energy: -0.768 local terms energy: -256.717615 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: -66.209 Dist. restrs. and SS energy: 0.000 (S_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: -801.277206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.277206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.277206 (E_RNA) where: Base-Base interactions energy: -550.937 where: short stacking energy: -226.228 Base-Backbone interact. energy: 0.590 local terms energy: -250.930541 where: bonds (distance) C4'-P energy: -49.115 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -52.378 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -64.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -766.483745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.483745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.483745 (E_RNA) where: Base-Base interactions energy: -533.461 where: short stacking energy: -230.738 Base-Backbone interact. energy: -1.538 local terms energy: -231.484619 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -42.480 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -61.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -708.150965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.150965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.150965 (E_RNA) where: Base-Base interactions energy: -481.946 where: short stacking energy: -209.704 Base-Backbone interact. energy: 0.069 local terms energy: -226.273634 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -60.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -666.365246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.365246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.365246 (E_RNA) where: Base-Base interactions energy: -459.432 where: short stacking energy: -201.556 Base-Backbone interact. energy: 0.619 local terms energy: -207.552649 where: bonds (distance) C4'-P energy: -49.489 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -29.983 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_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: 122 Temperature: 1.150000 Total energy: -659.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.834816 (E_RNA) where: Base-Base interactions energy: -446.718 where: short stacking energy: -204.327 Base-Backbone interact. energy: 0.873 local terms energy: -213.989994 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -559.351772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.351772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351772 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -163.720 Base-Backbone interact. energy: 0.912 local terms energy: -182.690083 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -470.241064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.241064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.241064 (E_RNA) where: Base-Base interactions energy: -299.470 where: short stacking energy: -150.953 Base-Backbone interact. energy: 0.062 local terms energy: -170.832920 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -458.080832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.080832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.080832 (E_RNA) where: Base-Base interactions energy: -292.510 where: short stacking energy: -143.901 Base-Backbone interact. energy: 0.689 local terms energy: -166.260255 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -345.791317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.791317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.791317 (E_RNA) where: Base-Base interactions energy: -190.776 where: short stacking energy: -85.814 Base-Backbone interact. energy: -1.450 local terms energy: -153.565738 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -13.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -798.607062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.607062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.607062 (E_RNA) where: Base-Base interactions energy: -552.160 where: short stacking energy: -237.145 Base-Backbone interact. energy: 1.047 local terms energy: -247.494676 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -54.873 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -69.661 Dist. restrs. and SS energy: 0.000 (S_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: -795.150073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.150073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.150073 (E_RNA) where: Base-Base interactions energy: -565.405 where: short stacking energy: -212.122 Base-Backbone interact. energy: -1.144 local terms energy: -228.601522 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -37.606 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -35.516 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -768.977309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.977309 (E_RNA) where: Base-Base interactions energy: -516.095 where: short stacking energy: -226.849 Base-Backbone interact. energy: -1.190 local terms energy: -251.692590 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -55.118 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -69.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -679.794325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.794325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.794325 (E_RNA) where: Base-Base interactions energy: -458.419 where: short stacking energy: -191.784 Base-Backbone interact. energy: -0.206 local terms energy: -221.169409 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -670.952368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.952368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.952368 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -199.956 Base-Backbone interact. energy: -0.517 local terms energy: -235.321410 where: bonds (distance) C4'-P energy: -53.249 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -48.693 flat angles P-C4'-P energy: -40.307 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.000 (S_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: 123 Temperature: 1.150000 Total energy: -655.375323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.375323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.375323 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -192.599 Base-Backbone interact. energy: -0.329 local terms energy: -203.814620 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -576.192706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.192706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192706 (E_RNA) where: Base-Base interactions energy: -376.772 where: short stacking energy: -167.787 Base-Backbone interact. energy: -1.169 local terms energy: -198.251948 where: bonds (distance) C4'-P energy: -43.829 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -29.973 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -509.600578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.600578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600578 (E_RNA) where: Base-Base interactions energy: -350.805 where: short stacking energy: -157.966 Base-Backbone interact. energy: 2.243 local terms energy: -161.038498 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -443.678235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.678235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.678235 (E_RNA) where: Base-Base interactions energy: -282.350 where: short stacking energy: -130.639 Base-Backbone interact. energy: -0.500 local terms energy: -160.828610 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -330.396693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.396693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.396693 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -99.287 Base-Backbone interact. energy: -0.895 local terms energy: -132.923543 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -828.191872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.191872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.191872 (E_RNA) where: Base-Base interactions energy: -587.904 where: short stacking energy: -235.840 Base-Backbone interact. energy: -1.037 local terms energy: -239.250414 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -30.886 tors. eta vs tors. theta energy: -63.014 Dist. restrs. and SS energy: 0.000 (S_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: 124 Temperature: 0.950000 Total energy: -796.674379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.674379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.674379 (E_RNA) where: Base-Base interactions energy: -548.116 where: short stacking energy: -242.110 Base-Backbone interact. energy: -0.157 local terms energy: -248.401449 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -58.054 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -72.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -781.837495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.837495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.837495 (E_RNA) where: Base-Base interactions energy: -524.172 where: short stacking energy: -227.508 Base-Backbone interact. energy: -0.115 local terms energy: -257.549635 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -39.057 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -691.917312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.917312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.917312 (E_RNA) where: Base-Base interactions energy: -472.464 where: short stacking energy: -211.938 Base-Backbone interact. energy: 1.222 local terms energy: -220.675353 where: bonds (distance) C4'-P energy: -41.524 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -45.948 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -653.888386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.888386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.888386 (E_RNA) where: Base-Base interactions energy: -439.467 where: short stacking energy: -186.548 Base-Backbone interact. energy: -0.150 local terms energy: -214.271161 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -55.427 Dist. restrs. and SS energy: 0.000 (S_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: 124 Temperature: 1.150000 Total energy: -665.067070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.067070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.067070 (E_RNA) where: Base-Base interactions energy: -455.698 where: short stacking energy: -203.422 Base-Backbone interact. energy: -2.580 local terms energy: -206.788959 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -52.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -544.966079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966079 (E_RNA) where: Base-Base interactions energy: -344.299 where: short stacking energy: -162.472 Base-Backbone interact. energy: 0.339 local terms energy: -201.006253 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -493.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.937858 (E_RNA) where: Base-Base interactions energy: -298.557 where: short stacking energy: -130.635 Base-Backbone interact. energy: -1.709 local terms energy: -193.671747 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -426.864958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.864958 (E_RNA) where: Base-Base interactions energy: -278.333 where: short stacking energy: -126.890 Base-Backbone interact. energy: 0.423 local terms energy: -148.954932 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -19.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -357.238527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.238527 (E_RNA) where: Base-Base interactions energy: -202.067 where: short stacking energy: -94.652 Base-Backbone interact. energy: 0.939 local terms energy: -156.110292 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -810.135071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.135071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.135071 (E_RNA) where: Base-Base interactions energy: -566.788 where: short stacking energy: -226.664 Base-Backbone interact. energy: -1.789 local terms energy: -241.557889 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -55.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -794.043147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.043147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.043147 (E_RNA) where: Base-Base interactions energy: -547.092 where: short stacking energy: -250.516 Base-Backbone interact. energy: -0.533 local terms energy: -246.418082 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -750.859269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.859269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.859269 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -233.886 Base-Backbone interact. energy: -1.078 local terms energy: -249.400521 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.000 (S_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: 125 Temperature: 1.050000 Total energy: -704.208452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.208452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.208452 (E_RNA) where: Base-Base interactions energy: -475.369 where: short stacking energy: -212.570 Base-Backbone interact. energy: 0.830 local terms energy: -229.670151 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -53.552 Dist. restrs. and SS energy: 0.000 (S_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: 125 Temperature: 1.100000 Total energy: -670.280816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.280816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.280816 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -201.653 Base-Backbone interact. energy: -0.698 local terms energy: -228.234274 where: bonds (distance) C4'-P energy: -48.408 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.000 (S_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: 125 Temperature: 1.150000 Total energy: -656.195139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.195139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.195139 (E_RNA) where: Base-Base interactions energy: -452.814 where: short stacking energy: -188.353 Base-Backbone interact. energy: 0.021 local terms energy: -203.402441 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -544.666997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666997 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -170.456 Base-Backbone interact. energy: -1.062 local terms energy: -191.486371 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -40.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -471.962579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.962579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.962579 (E_RNA) where: Base-Base interactions energy: -272.630 where: short stacking energy: -136.164 Base-Backbone interact. energy: 1.790 local terms energy: -201.122154 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -39.568 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -436.467346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.467346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.467346 (E_RNA) where: Base-Base interactions energy: -295.723 where: short stacking energy: -123.769 Base-Backbone interact. energy: 2.810 local terms energy: -143.553739 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -20.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -305.728634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.728634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.728634 (E_RNA) where: Base-Base interactions energy: -161.619 where: short stacking energy: -74.400 Base-Backbone interact. energy: 2.450 local terms energy: -146.559538 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -804.888769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.888769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.888769 (E_RNA) where: Base-Base interactions energy: -548.595 where: short stacking energy: -242.500 Base-Backbone interact. energy: -1.379 local terms energy: -254.915023 where: bonds (distance) C4'-P energy: -46.737 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -52.456 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_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: -782.415772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.415772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.415772 (E_RNA) where: Base-Base interactions energy: -537.086 where: short stacking energy: -230.124 Base-Backbone interact. energy: -2.342 local terms energy: -242.986941 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -67.696 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.000000 Total energy: -768.814469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.814469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.814469 (E_RNA) where: Base-Base interactions energy: -526.447 where: short stacking energy: -233.689 Base-Backbone interact. energy: -2.062 local terms energy: -240.305721 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -38.518 tors. eta vs tors. theta energy: -60.196 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.050000 Total energy: -697.534060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.534060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.534060 (E_RNA) where: Base-Base interactions energy: -474.084 where: short stacking energy: -211.079 Base-Backbone interact. energy: -1.093 local terms energy: -222.357346 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -58.759 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.100000 Total energy: -662.446201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.446201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.446201 (E_RNA) where: Base-Base interactions energy: -455.416 where: short stacking energy: -206.739 Base-Backbone interact. energy: -1.012 local terms energy: -206.018134 where: bonds (distance) C4'-P energy: -43.723 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -46.134 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -56.473 Dist. restrs. and SS energy: 0.000 (S_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: 126 Temperature: 1.150000 Total energy: -667.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.254321 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -196.377 Base-Backbone interact. energy: -0.788 local terms energy: -228.613416 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -54.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328356 (E_RNA) where: Base-Base interactions energy: -373.836 where: short stacking energy: -172.651 Base-Backbone interact. energy: -2.702 local terms energy: -188.789749 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -28.814 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -477.659987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.659987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.659987 (E_RNA) where: Base-Base interactions energy: -321.172 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.645 local terms energy: -155.842772 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -421.732256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.732256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.732256 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -102.002 Base-Backbone interact. energy: -1.189 local terms energy: -162.488343 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -312.077737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.077737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.077737 (E_RNA) where: Base-Base interactions energy: -156.398 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.030 local terms energy: -155.649293 where: bonds (distance) C4'-P energy: -35.406 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -47.063 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -812.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.669544 (E_RNA) where: Base-Base interactions energy: -551.446 where: short stacking energy: -259.234 Base-Backbone interact. energy: -2.639 local terms energy: -258.584272 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -55.825 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -74.405 Dist. restrs. and SS energy: 0.000 (S_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: -796.634052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.634052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.634052 (E_RNA) where: Base-Base interactions energy: -548.931 where: short stacking energy: -225.800 Base-Backbone interact. energy: 1.017 local terms energy: -248.720359 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -36.112 tors. eta vs tors. theta energy: -65.156 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.000000 Total energy: -759.066376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.066376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.066376 (E_RNA) where: Base-Base interactions energy: -519.920 where: short stacking energy: -227.400 Base-Backbone interact. energy: -2.339 local terms energy: -236.807793 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -52.045 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -69.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -677.127545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.127545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.127545 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -208.815 Base-Backbone interact. energy: -0.020 local terms energy: -231.758335 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -50.908 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.100000 Total energy: -681.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.369815 (E_RNA) where: Base-Base interactions energy: -466.297 where: short stacking energy: -198.285 Base-Backbone interact. energy: -2.475 local terms energy: -212.598479 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.000 (S_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: 127 Temperature: 1.150000 Total energy: -650.674537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.674537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.674537 (E_RNA) where: Base-Base interactions energy: -444.909 where: short stacking energy: -196.673 Base-Backbone interact. energy: -0.805 local terms energy: -204.960781 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -566.637911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.637911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.637911 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -152.510 Base-Backbone interact. energy: -1.669 local terms energy: -196.660341 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -422.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.764976 (E_RNA) where: Base-Base interactions energy: -239.710 where: short stacking energy: -109.141 Base-Backbone interact. energy: -1.566 local terms energy: -181.488683 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -402.055478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.055478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.055478 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -110.677 Base-Backbone interact. energy: -1.963 local terms energy: -154.906053 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -322.600355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600355 (E_RNA) where: Base-Base interactions energy: -166.360 where: short stacking energy: -81.742 Base-Backbone interact. energy: 0.516 local terms energy: -156.756085 where: bonds (distance) C4'-P energy: -41.640 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -808.838209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.838209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.838209 (E_RNA) where: Base-Base interactions energy: -558.104 where: short stacking energy: -247.862 Base-Backbone interact. energy: 0.068 local terms energy: -250.802427 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -50.289 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -69.652 Dist. restrs. and SS energy: 0.000 (S_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: -787.839441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.839441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.839441 (E_RNA) where: Base-Base interactions energy: -529.447 where: short stacking energy: -215.348 Base-Backbone interact. energy: -0.608 local terms energy: -257.784692 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -54.932 flat angles P-C4'-P energy: -40.128 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -760.639745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.639745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.639745 (E_RNA) where: Base-Base interactions energy: -507.338 where: short stacking energy: -225.514 Base-Backbone interact. energy: -0.362 local terms energy: -252.940017 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -50.937 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -655.321024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.321024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.321024 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -185.887 Base-Backbone interact. energy: -0.220 local terms energy: -219.789044 where: bonds (distance) C4'-P energy: -37.921 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.000 (S_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: 128 Temperature: 1.100000 Total energy: -669.581591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.581591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.581591 (E_RNA) where: Base-Base interactions energy: -457.255 where: short stacking energy: -190.837 Base-Backbone interact. energy: -0.664 local terms energy: -211.663052 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -39.011 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -622.780320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.780320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.780320 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -189.327 Base-Backbone interact. energy: -1.048 local terms energy: -214.801581 where: bonds (distance) C4'-P energy: -33.914 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -52.636 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -550.225842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225842 (E_RNA) where: Base-Base interactions energy: -375.998 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.723 local terms energy: -173.505305 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -419.320201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.320201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.320201 (E_RNA) where: Base-Base interactions energy: -262.209 where: short stacking energy: -114.457 Base-Backbone interact. energy: 0.702 local terms energy: -157.813011 where: bonds (distance) C4'-P energy: -34.566 bonds (distance) P-C4' energy: -44.638 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -445.169027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.169027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169027 (E_RNA) where: Base-Base interactions energy: -290.770 where: short stacking energy: -134.545 Base-Backbone interact. energy: 1.306 local terms energy: -155.705558 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -18.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -310.262526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.262526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.262526 (E_RNA) where: Base-Base interactions energy: -164.037 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.923 local terms energy: -145.302705 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -50.964 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -5.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -798.739546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.739546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.739546 (E_RNA) where: Base-Base interactions energy: -546.652 where: short stacking energy: -243.838 Base-Backbone interact. energy: 0.408 local terms energy: -252.495574 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -50.743 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -73.142 Dist. restrs. and SS energy: 0.000 (S_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: -787.277052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.277052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.277052 (E_RNA) where: Base-Base interactions energy: -540.537 where: short stacking energy: -227.822 Base-Backbone interact. energy: -1.003 local terms energy: -245.737735 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.000 (S_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: 129 Temperature: 1.000000 Total energy: -793.570135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.570135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.570135 (E_RNA) where: Base-Base interactions energy: -547.862 where: short stacking energy: -240.368 Base-Backbone interact. energy: -0.410 local terms energy: -245.298648 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -51.541 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -68.318 Dist. restrs. and SS energy: 0.000 (S_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: 129 Temperature: 1.050000 Total energy: -697.421925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.421925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.421925 (E_RNA) where: Base-Base interactions energy: -469.439 where: short stacking energy: -198.076 Base-Backbone interact. energy: -0.425 local terms energy: -227.557561 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -637.334772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.334772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.334772 (E_RNA) where: Base-Base interactions energy: -417.661 where: short stacking energy: -188.129 Base-Backbone interact. energy: 0.400 local terms energy: -220.073838 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.000 (S_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: 129 Temperature: 1.150000 Total energy: -670.181800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.181800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.181800 (E_RNA) where: Base-Base interactions energy: -456.961 where: short stacking energy: -211.966 Base-Backbone interact. energy: -1.838 local terms energy: -211.382560 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -48.578 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -555.760114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.760114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.760114 (E_RNA) where: Base-Base interactions energy: -386.144 where: short stacking energy: -164.393 Base-Backbone interact. energy: -1.555 local terms energy: -168.061221 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -380.730794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.730794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.730794 (E_RNA) where: Base-Base interactions energy: -241.175 where: short stacking energy: -109.670 Base-Backbone interact. energy: -1.109 local terms energy: -138.446918 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -375.287849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.287849 (E_RNA) where: Base-Base interactions energy: -224.499 where: short stacking energy: -100.166 Base-Backbone interact. energy: -0.647 local terms energy: -150.142658 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -328.195279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.195279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.195279 (E_RNA) where: Base-Base interactions energy: -178.343 where: short stacking energy: -120.691 Base-Backbone interact. energy: -0.582 local terms energy: -149.270549 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -790.851632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.851632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.851632 (E_RNA) where: Base-Base interactions energy: -528.374 where: short stacking energy: -232.376 Base-Backbone interact. energy: 0.063 local terms energy: -262.540484 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -70.625 Dist. restrs. and SS energy: 0.000 (S_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: -789.827385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.827385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.827385 (E_RNA) where: Base-Base interactions energy: -538.194 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.637 local terms energy: -250.996447 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -62.136 Dist. restrs. and SS energy: 0.000 (S_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: 130 Temperature: 1.000000 Total energy: -762.447911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.447911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.447911 (E_RNA) where: Base-Base interactions energy: -513.107 where: short stacking energy: -228.399 Base-Backbone interact. energy: -1.009 local terms energy: -248.332040 where: bonds (distance) C4'-P energy: -46.844 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -63.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -695.208767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.208767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.208767 (E_RNA) where: Base-Base interactions energy: -485.258 where: short stacking energy: -199.671 Base-Backbone interact. energy: 1.277 local terms energy: -211.227908 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_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: 130 Temperature: 1.100000 Total energy: -687.559204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.559204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.559204 (E_RNA) where: Base-Base interactions energy: -467.071 where: short stacking energy: -217.216 Base-Backbone interact. energy: -0.102 local terms energy: -220.386415 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -48.502 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -58.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -583.891442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891442 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -165.459 Base-Backbone interact. energy: -1.686 local terms energy: -183.266906 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -34.209 flat angles C4'-P-C4' energy: -44.728 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -585.127838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127838 (E_RNA) where: Base-Base interactions energy: -395.888 where: short stacking energy: -169.472 Base-Backbone interact. energy: 0.536 local terms energy: -189.775582 where: bonds (distance) C4'-P energy: -39.448 bonds (distance) P-C4' energy: -40.896 flat angles C4'-P-C4' energy: -40.733 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -382.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719995 (E_RNA) where: Base-Base interactions energy: -218.631 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.978 local terms energy: -163.111133 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -13.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -347.955608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.955608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.955608 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -103.021 Base-Backbone interact. energy: -1.160 local terms energy: -155.049018 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -318.281861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.281861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.281861 (E_RNA) where: Base-Base interactions energy: -153.200 where: short stacking energy: -78.717 Base-Backbone interact. energy: 0.429 local terms energy: -165.510243 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -812.474931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.474931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.474931 (E_RNA) where: Base-Base interactions energy: -548.352 where: short stacking energy: -224.076 Base-Backbone interact. energy: -1.621 local terms energy: -262.502137 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -65.983 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 0.950000 Total energy: -776.183021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.183021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.183021 (E_RNA) where: Base-Base interactions energy: -524.287 where: short stacking energy: -216.712 Base-Backbone interact. energy: -1.042 local terms energy: -250.853401 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -52.188 flat angles C4'-P-C4' energy: -54.722 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -61.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -769.644366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.644366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.644366 (E_RNA) where: Base-Base interactions energy: -525.154 where: short stacking energy: -232.626 Base-Backbone interact. energy: -0.736 local terms energy: -243.754067 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.000 (S_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: 131 Temperature: 1.050000 Total energy: -714.433995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.433995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.433995 (E_RNA) where: Base-Base interactions energy: -464.462 where: short stacking energy: -234.736 Base-Backbone interact. energy: -0.849 local terms energy: -249.122910 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -59.576 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -690.630860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.630860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.630860 (E_RNA) where: Base-Base interactions energy: -481.474 where: short stacking energy: -195.751 Base-Backbone interact. energy: -1.056 local terms energy: -208.100730 where: bonds (distance) C4'-P energy: -37.726 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -42.215 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -56.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -627.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.811896 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.993 local terms energy: -204.911463 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -568.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705092 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.149 local terms energy: -177.585134 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -355.066934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.066934 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -103.848 Base-Backbone interact. energy: 2.038 local terms energy: -157.862063 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -365.159487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.159487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.159487 (E_RNA) where: Base-Base interactions energy: -221.664 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.950 local terms energy: -142.544712 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -310.894043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.894043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.894043 (E_RNA) where: Base-Base interactions energy: -167.388 where: short stacking energy: -100.684 Base-Backbone interact. energy: 0.518 local terms energy: -144.024066 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -793.099340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.099340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.099340 (E_RNA) where: Base-Base interactions energy: -552.794 where: short stacking energy: -230.289 Base-Backbone interact. energy: -0.249 local terms energy: -240.056682 where: bonds (distance) C4'-P energy: -49.443 bonds (distance) P-C4' energy: -39.706 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -60.695 Dist. restrs. and SS energy: 0.000 (S_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: 132 Temperature: 0.950000 Total energy: -776.302283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.302283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.302283 (E_RNA) where: Base-Base interactions energy: -537.999 where: short stacking energy: -239.664 Base-Backbone interact. energy: -0.369 local terms energy: -237.934076 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.000 (S_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: 132 Temperature: 1.000000 Total energy: -757.624099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.624099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.624099 (E_RNA) where: Base-Base interactions energy: -512.148 where: short stacking energy: -212.211 Base-Backbone interact. energy: -2.430 local terms energy: -243.045660 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -58.583 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -61.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -713.636359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.636359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.636359 (E_RNA) where: Base-Base interactions energy: -474.133 where: short stacking energy: -228.996 Base-Backbone interact. energy: 2.112 local terms energy: -241.615410 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -68.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -671.637753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.637753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.637753 (E_RNA) where: Base-Base interactions energy: -447.401 where: short stacking energy: -184.986 Base-Backbone interact. energy: -2.382 local terms energy: -221.854577 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -51.606 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -629.402849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.402849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.402849 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -211.242 Base-Backbone interact. energy: -1.118 local terms energy: -201.027775 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -626.993364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.993364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.993364 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -180.639 Base-Backbone interact. energy: -0.816 local terms energy: -227.602369 where: bonds (distance) C4'-P energy: -49.825 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -323.405617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.405617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.405617 (E_RNA) where: Base-Base interactions energy: -194.356 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.237 local terms energy: -128.812474 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -7.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -367.834964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.834964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.834964 (E_RNA) where: Base-Base interactions energy: -217.438 where: short stacking energy: -121.770 Base-Backbone interact. energy: 2.568 local terms energy: -152.965309 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -42.306 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -315.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.129376 (E_RNA) where: Base-Base interactions energy: -183.735 where: short stacking energy: -103.947 Base-Backbone interact. energy: -1.071 local terms energy: -130.322894 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -37.621 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -790.960938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.960938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.960938 (E_RNA) where: Base-Base interactions energy: -530.327 where: short stacking energy: -234.286 Base-Backbone interact. energy: -2.943 local terms energy: -257.691459 where: bonds (distance) C4'-P energy: -48.950 bonds (distance) P-C4' energy: -53.348 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -60.523 Dist. restrs. and SS energy: 0.000 (S_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: -770.886090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.886090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.886090 (E_RNA) where: Base-Base interactions energy: -527.889 where: short stacking energy: -217.989 Base-Backbone interact. energy: -2.197 local terms energy: -240.800164 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -39.702 tors. eta vs tors. theta energy: -56.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -753.077195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.077195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.077195 (E_RNA) where: Base-Base interactions energy: -501.444 where: short stacking energy: -227.070 Base-Backbone interact. energy: -0.603 local terms energy: -251.031097 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -55.641 flat angles P-C4'-P energy: -39.034 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -716.892150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.892150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.892150 (E_RNA) where: Base-Base interactions energy: -489.522 where: short stacking energy: -220.919 Base-Backbone interact. energy: -0.090 local terms energy: -227.280442 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -47.329 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -660.541739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.541739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.541739 (E_RNA) where: Base-Base interactions energy: -441.936 where: short stacking energy: -197.163 Base-Backbone interact. energy: 0.664 local terms energy: -219.269999 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -54.235 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -630.635848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.635848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.635848 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -187.010 Base-Backbone interact. energy: -0.247 local terms energy: -209.639863 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -40.674 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -592.980645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.980645 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -166.201 Base-Backbone interact. energy: -1.809 local terms energy: -199.584729 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -354.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.669211 (E_RNA) where: Base-Base interactions energy: -215.097 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.990 local terms energy: -138.582488 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -339.778547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.778547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.778547 (E_RNA) where: Base-Base interactions energy: -192.117 where: short stacking energy: -102.354 Base-Backbone interact. energy: 0.600 local terms energy: -148.261598 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -45.978 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -4.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -291.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.134768 (E_RNA) where: Base-Base interactions energy: -160.082 where: short stacking energy: -87.267 Base-Backbone interact. energy: -1.519 local terms energy: -129.533148 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: 1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -794.450028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.450028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.450028 (E_RNA) where: Base-Base interactions energy: -545.336 where: short stacking energy: -232.760 Base-Backbone interact. energy: -1.892 local terms energy: -247.221421 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -51.846 flat angles P-C4'-P energy: -38.187 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.000 (S_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: -779.814590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.814590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.814590 (E_RNA) where: Base-Base interactions energy: -534.908 where: short stacking energy: -234.001 Base-Backbone interact. energy: -1.143 local terms energy: -243.763766 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -762.665034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.665034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.665034 (E_RNA) where: Base-Base interactions energy: -512.804 where: short stacking energy: -237.182 Base-Backbone interact. energy: 2.499 local terms energy: -252.360366 where: bonds (distance) C4'-P energy: -49.862 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -31.263 tors. eta vs tors. theta energy: -73.150 Dist. restrs. and SS energy: 0.000 (S_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: 134 Temperature: 1.050000 Total energy: -729.604368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.604368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.604368 (E_RNA) where: Base-Base interactions energy: -504.020 where: short stacking energy: -220.975 Base-Backbone interact. energy: -1.961 local terms energy: -223.623277 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -38.004 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -677.502660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.502660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.502660 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -216.970 Base-Backbone interact. energy: 0.616 local terms energy: -227.010974 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -44.389 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -56.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -653.576889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.576889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.576889 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.375 local terms energy: -214.379448 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -56.163 flat angles P-C4'-P energy: -28.733 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -580.320797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.320797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320797 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -161.556 Base-Backbone interact. energy: -2.508 local terms energy: -186.017698 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -341.965708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.965708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.965708 (E_RNA) where: Base-Base interactions energy: -181.041 where: short stacking energy: -99.601 Base-Backbone interact. energy: 2.541 local terms energy: -163.465021 where: bonds (distance) C4'-P energy: -38.471 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -10.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -300.151066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.151066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.151066 (E_RNA) where: Base-Base interactions energy: -151.939 where: short stacking energy: -87.119 Base-Backbone interact. energy: 2.365 local terms energy: -150.577304 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -287.317122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.317122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.317122 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -78.202 Base-Backbone interact. energy: -1.449 local terms energy: -151.490157 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -773.414708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.414708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.414708 (E_RNA) where: Base-Base interactions energy: -531.580 where: short stacking energy: -224.707 Base-Backbone interact. energy: -1.755 local terms energy: -240.079888 where: bonds (distance) C4'-P energy: -50.801 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -57.040 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 0.950000 Total energy: -779.806412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.806412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.806412 (E_RNA) where: Base-Base interactions energy: -524.694 where: short stacking energy: -230.057 Base-Backbone interact. energy: -2.362 local terms energy: -252.749894 where: bonds (distance) C4'-P energy: -50.570 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -64.920 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.000000 Total energy: -771.979363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.979363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.979363 (E_RNA) where: Base-Base interactions energy: -511.571 where: short stacking energy: -248.090 Base-Backbone interact. energy: -0.877 local terms energy: -259.531863 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -71.696 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.050000 Total energy: -723.602785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.602785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.602785 (E_RNA) where: Base-Base interactions energy: -502.061 where: short stacking energy: -217.069 Base-Backbone interact. energy: -1.331 local terms energy: -220.211341 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -56.893 Dist. restrs. and SS energy: 0.000 (S_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: 135 Temperature: 1.100000 Total energy: -702.618559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.618559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.618559 (E_RNA) where: Base-Base interactions energy: -479.732 where: short stacking energy: -221.129 Base-Backbone interact. energy: 3.754 local terms energy: -226.641341 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -47.413 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -631.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.104683 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.376 local terms energy: -220.036259 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -580.255190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255190 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -169.029 Base-Backbone interact. energy: -2.778 local terms energy: -194.092063 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -395.198195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198195 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -110.686 Base-Backbone interact. energy: -0.925 local terms energy: -174.080925 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -325.573183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.573183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.573183 (E_RNA) where: Base-Base interactions energy: -172.730 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.983 local terms energy: -151.860395 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -9.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -284.920840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.920840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.920840 (E_RNA) where: Base-Base interactions energy: -158.305 where: short stacking energy: -87.454 Base-Backbone interact. energy: 0.556 local terms energy: -127.172810 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.000 (S_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: 136 Temperature: 0.900000 Total energy: -792.119421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.119421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.119421 (E_RNA) where: Base-Base interactions energy: -542.174 where: short stacking energy: -221.878 Base-Backbone interact. energy: -0.914 local terms energy: -249.032162 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -60.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -761.218054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.218054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.218054 (E_RNA) where: Base-Base interactions energy: -517.067 where: short stacking energy: -229.288 Base-Backbone interact. energy: -0.346 local terms energy: -243.805222 where: bonds (distance) C4'-P energy: -47.313 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -71.384 Dist. restrs. and SS energy: 0.000 (S_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: 136 Temperature: 1.000000 Total energy: -758.735904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.735904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.735904 (E_RNA) where: Base-Base interactions energy: -509.689 where: short stacking energy: -224.428 Base-Backbone interact. energy: 0.905 local terms energy: -249.951714 where: bonds (distance) C4'-P energy: -48.049 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -67.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -699.298758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.298758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.298758 (E_RNA) where: Base-Base interactions energy: -489.919 where: short stacking energy: -199.048 Base-Backbone interact. energy: -2.373 local terms energy: -207.007467 where: bonds (distance) C4'-P energy: -34.087 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.000 (S_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: 136 Temperature: 1.100000 Total energy: -691.014729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.014729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.014729 (E_RNA) where: Base-Base interactions energy: -475.713 where: short stacking energy: -212.735 Base-Backbone interact. energy: -0.074 local terms energy: -215.227625 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -588.541486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.541486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.541486 (E_RNA) where: Base-Base interactions energy: -387.100 where: short stacking energy: -187.147 Base-Backbone interact. energy: -1.761 local terms energy: -199.680365 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -53.067 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -585.583257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.583257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.583257 (E_RNA) where: Base-Base interactions energy: -410.083 where: short stacking energy: -175.189 Base-Backbone interact. energy: -0.863 local terms energy: -174.637104 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -388.829138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829138 (E_RNA) where: Base-Base interactions energy: -229.466 where: short stacking energy: -102.560 Base-Backbone interact. energy: -0.699 local terms energy: -158.664739 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -320.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.248306 (E_RNA) where: Base-Base interactions energy: -156.771 where: short stacking energy: -93.590 Base-Backbone interact. energy: 1.633 local terms energy: -165.110712 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -16.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -312.719383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.719383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.719383 (E_RNA) where: Base-Base interactions energy: -167.236 where: short stacking energy: -94.200 Base-Backbone interact. energy: -2.504 local terms energy: -142.979762 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -5.416 Dist. restrs. and SS energy: 0.000 (S_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: 137 Temperature: 0.900000 Total energy: -812.722240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.722240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.722240 (E_RNA) where: Base-Base interactions energy: -561.527 where: short stacking energy: -223.929 Base-Backbone interact. energy: -1.272 local terms energy: -249.923696 where: bonds (distance) C4'-P energy: -50.682 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -66.111 Dist. restrs. and SS energy: 0.000 (S_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: 137 Temperature: 0.950000 Total energy: -776.165036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.165036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.165036 (E_RNA) where: Base-Base interactions energy: -526.898 where: short stacking energy: -235.246 Base-Backbone interact. energy: 1.266 local terms energy: -250.533346 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -52.415 flat angles C4'-P-C4' energy: -53.569 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -64.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -743.635707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.635707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.635707 (E_RNA) where: Base-Base interactions energy: -509.854 where: short stacking energy: -214.820 Base-Backbone interact. energy: -1.184 local terms energy: -232.597024 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.000 (S_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: 137 Temperature: 1.050000 Total energy: -733.233796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.233796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.233796 (E_RNA) where: Base-Base interactions energy: -500.847 where: short stacking energy: -223.209 Base-Backbone interact. energy: -0.175 local terms energy: -232.211357 where: bonds (distance) C4'-P energy: -37.698 bonds (distance) P-C4' energy: -48.681 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -45.012 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_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: 137 Temperature: 1.100000 Total energy: -665.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069655 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -219.049 Base-Backbone interact. energy: -1.837 local terms energy: -216.507995 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -670.452701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.452701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.452701 (E_RNA) where: Base-Base interactions energy: -433.564 where: short stacking energy: -194.407 Base-Backbone interact. energy: -1.316 local terms energy: -235.573151 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -49.207 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -52.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -533.867925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.867925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.867925 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -144.477 Base-Backbone interact. energy: -2.501 local terms energy: -174.132410 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -388.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067105 (E_RNA) where: Base-Base interactions energy: -221.276 where: short stacking energy: -114.308 Base-Backbone interact. energy: 0.913 local terms energy: -167.704009 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -15.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -326.785800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.785800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.785800 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.448 local terms energy: -142.480175 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -291.626942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.626942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.626942 (E_RNA) where: Base-Base interactions energy: -158.299 where: short stacking energy: -86.132 Base-Backbone interact. energy: -0.821 local terms energy: -132.506467 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -48.540 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 0.900000 Total energy: -825.249698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.249698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.249698 (E_RNA) where: Base-Base interactions energy: -567.434 where: short stacking energy: -217.735 Base-Backbone interact. energy: -0.449 local terms energy: -257.366248 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -64.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -772.097640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.097640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.097640 (E_RNA) where: Base-Base interactions energy: -526.553 where: short stacking energy: -233.029 Base-Backbone interact. energy: -0.450 local terms energy: -245.093860 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -45.610 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -68.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -760.340080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.340080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.340080 (E_RNA) where: Base-Base interactions energy: -533.364 where: short stacking energy: -232.048 Base-Backbone interact. energy: 0.839 local terms energy: -227.815496 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -738.656660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.656660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.656660 (E_RNA) where: Base-Base interactions energy: -500.791 where: short stacking energy: -217.900 Base-Backbone interact. energy: 0.814 local terms energy: -238.680259 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -48.604 flat angles P-C4'-P energy: -38.606 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.000 (S_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: 138 Temperature: 1.100000 Total energy: -665.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.895147 (E_RNA) where: Base-Base interactions energy: -451.557 where: short stacking energy: -191.924 Base-Backbone interact. energy: 1.386 local terms energy: -215.724029 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -639.659803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.659803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.659803 (E_RNA) where: Base-Base interactions energy: -432.430 where: short stacking energy: -190.677 Base-Backbone interact. energy: -0.966 local terms energy: -206.264606 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -516.716126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.716126 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.623 local terms energy: -178.954931 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -393.787171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787171 (E_RNA) where: Base-Base interactions energy: -228.304 where: short stacking energy: -126.325 Base-Backbone interact. energy: 3.711 local terms energy: -169.194658 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -343.386438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.386438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.386438 (E_RNA) where: Base-Base interactions energy: -193.661 where: short stacking energy: -100.936 Base-Backbone interact. energy: 0.363 local terms energy: -150.087857 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -11.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -287.066656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.066656 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -87.513 Base-Backbone interact. energy: 1.789 local terms energy: -131.212243 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -39.206 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 0.900000 Total energy: -825.855180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.855180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.855180 (E_RNA) where: Base-Base interactions energy: -569.396 where: short stacking energy: -234.563 Base-Backbone interact. energy: -1.503 local terms energy: -254.956251 where: bonds (distance) C4'-P energy: -49.813 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -57.061 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -73.455 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 0.950000 Total energy: -755.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.859610 (E_RNA) where: Base-Base interactions energy: -507.642 where: short stacking energy: -230.283 Base-Backbone interact. energy: -0.941 local terms energy: -247.276771 where: bonds (distance) C4'-P energy: -47.880 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -746.864066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.864066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.864066 (E_RNA) where: Base-Base interactions energy: -505.882 where: short stacking energy: -226.039 Base-Backbone interact. energy: -0.079 local terms energy: -240.903104 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -65.956 Dist. restrs. and SS energy: 0.000 (S_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: 139 Temperature: 1.050000 Total energy: -747.513632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.513632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.513632 (E_RNA) where: Base-Base interactions energy: -525.484 where: short stacking energy: -227.002 Base-Backbone interact. energy: 4.968 local terms energy: -226.998049 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -47.291 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -57.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -699.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.963546 (E_RNA) where: Base-Base interactions energy: -476.044 where: short stacking energy: -213.005 Base-Backbone interact. energy: -0.880 local terms energy: -223.039328 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -643.560781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.560781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.560781 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -180.323 Base-Backbone interact. energy: 0.364 local terms energy: -211.470320 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -43.571 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -577.234943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.234943 (E_RNA) where: Base-Base interactions energy: -375.117 where: short stacking energy: -176.221 Base-Backbone interact. energy: -2.219 local terms energy: -199.899526 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -364.336117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.336117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.336117 (E_RNA) where: Base-Base interactions energy: -206.871 where: short stacking energy: -85.251 Base-Backbone interact. energy: 0.582 local terms energy: -158.047549 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -359.341641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.341641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.341641 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -102.644 Base-Backbone interact. energy: -1.569 local terms energy: -153.021270 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -40.644 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -308.160467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.160467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.160467 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.580 local terms energy: -164.144363 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -8.758 Dist. restrs. and SS energy: 0.000 (S_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: 140 Temperature: 0.900000 Total energy: -819.914283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.914283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.914283 (E_RNA) where: Base-Base interactions energy: -570.396 where: short stacking energy: -239.566 Base-Backbone interact. energy: 0.314 local terms energy: -249.831863 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -57.519 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 0.000 (S_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: 140 Temperature: 0.950000 Total energy: -784.504602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.504602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.504602 (E_RNA) where: Base-Base interactions energy: -533.554 where: short stacking energy: -235.150 Base-Backbone interact. energy: -1.275 local terms energy: -249.674802 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -68.793 Dist. restrs. and SS energy: 0.000 (S_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: 140 Temperature: 1.000000 Total energy: -730.874641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.874641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.874641 (E_RNA) where: Base-Base interactions energy: -494.643 where: short stacking energy: -222.027 Base-Backbone interact. energy: -1.414 local terms energy: -234.817431 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -59.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -711.273217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.273217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.273217 (E_RNA) where: Base-Base interactions energy: -487.304 where: short stacking energy: -207.301 Base-Backbone interact. energy: -0.435 local terms energy: -223.533782 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -52.361 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -31.442 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -689.309974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.309974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.309974 (E_RNA) where: Base-Base interactions energy: -465.420 where: short stacking energy: -210.234 Base-Backbone interact. energy: -0.328 local terms energy: -223.562474 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -44.253 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -53.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -662.246073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.246073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.246073 (E_RNA) where: Base-Base interactions energy: -469.695 where: short stacking energy: -205.654 Base-Backbone interact. energy: 0.668 local terms energy: -193.218853 where: bonds (distance) C4'-P energy: -35.246 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -521.526480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526480 (E_RNA) where: Base-Base interactions energy: -355.309 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.797 local terms energy: -164.420779 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -32.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -354.067178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.067178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.067178 (E_RNA) where: Base-Base interactions energy: -211.598 where: short stacking energy: -87.697 Base-Backbone interact. energy: 6.956 local terms energy: -149.424753 where: bonds (distance) C4'-P energy: -48.546 bonds (distance) P-C4' energy: -45.322 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -360.847742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.847742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.847742 (E_RNA) where: Base-Base interactions energy: -233.500 where: short stacking energy: -106.710 Base-Backbone interact. energy: -1.364 local terms energy: -125.983678 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -363.839394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.839394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.839394 (E_RNA) where: Base-Base interactions energy: -225.426 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.926 local terms energy: -137.487743 where: bonds (distance) C4'-P energy: -32.350 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 0.900000 Total energy: -812.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.756868 (E_RNA) where: Base-Base interactions energy: -557.231 where: short stacking energy: -237.023 Base-Backbone interact. energy: -1.824 local terms energy: -253.700926 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -54.313 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -61.500 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 0.950000 Total energy: -775.076908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.076908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.076908 (E_RNA) where: Base-Base interactions energy: -526.372 where: short stacking energy: -231.894 Base-Backbone interact. energy: -1.061 local terms energy: -247.644526 where: bonds (distance) C4'-P energy: -47.062 bonds (distance) P-C4' energy: -50.567 flat angles C4'-P-C4' energy: -52.002 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 1.000000 Total energy: -742.425844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.425844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.425844 (E_RNA) where: Base-Base interactions energy: -510.220 where: short stacking energy: -223.013 Base-Backbone interact. energy: -1.128 local terms energy: -231.078398 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -37.299 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -41.755 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -705.553711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.553711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.553711 (E_RNA) where: Base-Base interactions energy: -468.959 where: short stacking energy: -222.869 Base-Backbone interact. energy: 0.998 local terms energy: -237.592493 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -62.080 Dist. restrs. and SS energy: 0.000 (S_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: 141 Temperature: 1.100000 Total energy: -690.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.858569 (E_RNA) where: Base-Base interactions energy: -466.214 where: short stacking energy: -200.559 Base-Backbone interact. energy: -1.039 local terms energy: -223.604732 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -56.315 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -59.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -652.616009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.616009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.616009 (E_RNA) where: Base-Base interactions energy: -460.161 where: short stacking energy: -187.805 Base-Backbone interact. energy: -0.092 local terms energy: -192.363623 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -36.467 flat angles C4'-P-C4' energy: -40.113 flat angles P-C4'-P energy: -31.158 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -550.673250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673250 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.239 local terms energy: -190.338071 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -357.368174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.368174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.368174 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -98.545 Base-Backbone interact. energy: 0.247 local terms energy: -129.660757 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -40.064 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -5.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -342.222263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.222263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.222263 (E_RNA) where: Base-Base interactions energy: -183.785 where: short stacking energy: -102.857 Base-Backbone interact. energy: 0.367 local terms energy: -158.804507 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -43.586 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -320.112028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.112028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.112028 (E_RNA) where: Base-Base interactions energy: -166.492 where: short stacking energy: -69.876 Base-Backbone interact. energy: -0.610 local terms energy: -153.009877 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -825.055890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.055890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.055890 (E_RNA) where: Base-Base interactions energy: -578.793 where: short stacking energy: -233.739 Base-Backbone interact. energy: -1.174 local terms energy: -245.089234 where: bonds (distance) C4'-P energy: -43.922 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 0.000 (S_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: 142 Temperature: 0.950000 Total energy: -779.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.127393 (E_RNA) where: Base-Base interactions energy: -524.506 where: short stacking energy: -246.681 Base-Backbone interact. energy: -0.565 local terms energy: -254.057270 where: bonds (distance) C4'-P energy: -49.839 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.000 (S_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: 142 Temperature: 1.000000 Total energy: -738.567354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.567354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.567354 (E_RNA) where: Base-Base interactions energy: -499.432 where: short stacking energy: -232.142 Base-Backbone interact. energy: -0.732 local terms energy: -238.403044 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -57.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -714.596556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.596556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.596556 (E_RNA) where: Base-Base interactions energy: -487.921 where: short stacking energy: -225.310 Base-Backbone interact. energy: 0.154 local terms energy: -226.829008 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -730.238565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.238565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.238565 (E_RNA) where: Base-Base interactions energy: -492.172 where: short stacking energy: -222.368 Base-Backbone interact. energy: -0.637 local terms energy: -237.430101 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -66.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -671.975776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.975776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.975776 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -195.478 Base-Backbone interact. energy: -0.498 local terms energy: -229.774030 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -45.797 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -56.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -560.831641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831641 (E_RNA) where: Base-Base interactions energy: -372.629 where: short stacking energy: -164.723 Base-Backbone interact. energy: -1.823 local terms energy: -186.379418 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -39.287 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -405.394729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.394729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.394729 (E_RNA) where: Base-Base interactions energy: -225.140 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.256 local terms energy: -179.999335 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -28.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -346.199328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.199328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.199328 (E_RNA) where: Base-Base interactions energy: -191.668 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.124 local terms energy: -154.406753 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -38.737 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -319.961298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.961298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.961298 (E_RNA) where: Base-Base interactions energy: -171.736 where: short stacking energy: -80.847 Base-Backbone interact. energy: -2.098 local terms energy: -146.127352 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -821.314701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.314701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.314701 (E_RNA) where: Base-Base interactions energy: -573.759 where: short stacking energy: -248.335 Base-Backbone interact. energy: -2.408 local terms energy: -245.147754 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 0.950000 Total energy: -778.701757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.701757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.701757 (E_RNA) where: Base-Base interactions energy: -535.715 where: short stacking energy: -228.439 Base-Backbone interact. energy: 2.332 local terms energy: -245.318733 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -40.315 tors. eta vs tors. theta energy: -61.396 Dist. restrs. and SS energy: 0.000 (S_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: 143 Temperature: 1.000000 Total energy: -740.286976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.286976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.286976 (E_RNA) where: Base-Base interactions energy: -494.267 where: short stacking energy: -238.374 Base-Backbone interact. energy: -0.760 local terms energy: -245.260084 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -51.411 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -66.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -709.981928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.981928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.981928 (E_RNA) where: Base-Base interactions energy: -466.855 where: short stacking energy: -218.692 Base-Backbone interact. energy: -1.070 local terms energy: -242.056628 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -723.914259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.914259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.914259 (E_RNA) where: Base-Base interactions energy: -499.492 where: short stacking energy: -219.236 Base-Backbone interact. energy: -0.465 local terms energy: -223.956745 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -62.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -665.331313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.331313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.331313 (E_RNA) where: Base-Base interactions energy: -446.678 where: short stacking energy: -189.924 Base-Backbone interact. energy: 0.567 local terms energy: -219.219979 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -567.512874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.512874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.512874 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -173.133 Base-Backbone interact. energy: -2.084 local terms energy: -173.879756 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -381.425722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.425722 (E_RNA) where: Base-Base interactions energy: -217.402 where: short stacking energy: -115.232 Base-Backbone interact. energy: -1.030 local terms energy: -162.992961 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -35.280 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -312.324140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.324140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.324140 (E_RNA) where: Base-Base interactions energy: -177.898 where: short stacking energy: -87.492 Base-Backbone interact. energy: -0.498 local terms energy: -133.928634 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -41.698 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -346.899094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.899094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.899094 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.705 local terms energy: -138.543317 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 0.900000 Total energy: -835.779698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.779698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.779698 (E_RNA) where: Base-Base interactions energy: -584.101 where: short stacking energy: -231.805 Base-Backbone interact. energy: 0.309 local terms energy: -251.988158 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -67.171 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 0.950000 Total energy: -781.122797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.122797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.122797 (E_RNA) where: Base-Base interactions energy: -522.699 where: short stacking energy: -228.995 Base-Backbone interact. energy: -0.216 local terms energy: -258.207836 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -41.436 tors. eta vs tors. theta energy: -67.024 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 1.000000 Total energy: -750.509330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.509330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.509330 (E_RNA) where: Base-Base interactions energy: -503.167 where: short stacking energy: -244.484 Base-Backbone interact. energy: -1.249 local terms energy: -246.093236 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -63.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -736.629786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.629786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.629786 (E_RNA) where: Base-Base interactions energy: -499.945 where: short stacking energy: -232.156 Base-Backbone interact. energy: -0.599 local terms energy: -236.086022 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -56.095 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -64.383 Dist. restrs. and SS energy: 0.000 (S_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: 144 Temperature: 1.100000 Total energy: -732.918303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.918303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.918303 (E_RNA) where: Base-Base interactions energy: -497.507 where: short stacking energy: -235.097 Base-Backbone interact. energy: -1.099 local terms energy: -234.311997 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -47.806 flat angles C4'-P-C4' energy: -52.655 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -669.883176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.883176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.883176 (E_RNA) where: Base-Base interactions energy: -448.474 where: short stacking energy: -205.598 Base-Backbone interact. energy: -1.155 local terms energy: -220.254388 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -556.403996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.403996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403996 (E_RNA) where: Base-Base interactions energy: -364.089 where: short stacking energy: -162.950 Base-Backbone interact. energy: 2.507 local terms energy: -194.822749 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -48.008 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -344.539575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.539575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.539575 (E_RNA) where: Base-Base interactions energy: -184.870 where: short stacking energy: -104.342 Base-Backbone interact. energy: -0.796 local terms energy: -158.874295 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -17.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -376.655019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655019 (E_RNA) where: Base-Base interactions energy: -223.291 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.712 local terms energy: -152.652425 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -16.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -306.436689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.436689 (E_RNA) where: Base-Base interactions energy: -179.942 where: short stacking energy: -96.837 Base-Backbone interact. energy: -1.050 local terms energy: -125.444761 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 0.900000 Total energy: -825.292574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.292574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.292574 (E_RNA) where: Base-Base interactions energy: -577.451 where: short stacking energy: -241.939 Base-Backbone interact. energy: -1.991 local terms energy: -245.850819 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -62.841 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 0.950000 Total energy: -772.437854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.437854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.437854 (E_RNA) where: Base-Base interactions energy: -523.795 where: short stacking energy: -238.385 Base-Backbone interact. energy: -0.247 local terms energy: -248.396075 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -50.591 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -65.978 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 1.000000 Total energy: -733.465353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.465353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.465353 (E_RNA) where: Base-Base interactions energy: -502.738 where: short stacking energy: -223.761 Base-Backbone interact. energy: 0.710 local terms energy: -231.437171 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 1.050000 Total energy: -705.716768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.716768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.716768 (E_RNA) where: Base-Base interactions energy: -458.942 where: short stacking energy: -211.201 Base-Backbone interact. energy: -1.421 local terms energy: -245.353836 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -53.083 flat angles P-C4'-P energy: -41.603 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.000 (S_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: 145 Temperature: 1.100000 Total energy: -716.233315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.233315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.233315 (E_RNA) where: Base-Base interactions energy: -481.594 where: short stacking energy: -212.381 Base-Backbone interact. energy: -0.473 local terms energy: -234.166025 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -37.324 tors. eta vs tors. theta energy: -52.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -664.958540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.958540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.958540 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -198.510 Base-Backbone interact. energy: -0.380 local terms energy: -200.666378 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -548.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.074532 (E_RNA) where: Base-Base interactions energy: -368.980 where: short stacking energy: -149.522 Base-Backbone interact. energy: -2.920 local terms energy: -176.174882 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -45.293 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -402.058624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.058624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.058624 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -124.416 Base-Backbone interact. energy: -0.770 local terms energy: -150.277487 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -292.914550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.914550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.914550 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -100.644 Base-Backbone interact. energy: 2.196 local terms energy: -125.561668 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -310.949699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.949699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.949699 (E_RNA) where: Base-Base interactions energy: -169.451 where: short stacking energy: -99.087 Base-Backbone interact. energy: -0.447 local terms energy: -141.052468 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -48.818 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 0.900000 Total energy: -834.300932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.300932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.300932 (E_RNA) where: Base-Base interactions energy: -582.182 where: short stacking energy: -241.899 Base-Backbone interact. energy: -1.002 local terms energy: -251.117256 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 0.950000 Total energy: -781.498029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.498029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.498029 (E_RNA) where: Base-Base interactions energy: -537.423 where: short stacking energy: -252.704 Base-Backbone interact. energy: -1.724 local terms energy: -242.351922 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -71.178 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 1.000000 Total energy: -739.316078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.316078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.316078 (E_RNA) where: Base-Base interactions energy: -505.130 where: short stacking energy: -236.261 Base-Backbone interact. energy: -1.440 local terms energy: -232.746008 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -47.110 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -725.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.354127 (E_RNA) where: Base-Base interactions energy: -497.855 where: short stacking energy: -210.389 Base-Backbone interact. energy: 0.431 local terms energy: -227.929889 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -56.322 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -670.557635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.557635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.557635 (E_RNA) where: Base-Base interactions energy: -468.735 where: short stacking energy: -200.782 Base-Backbone interact. energy: -0.864 local terms energy: -200.959052 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -47.181 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -664.853579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.853579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.853579 (E_RNA) where: Base-Base interactions energy: -454.211 where: short stacking energy: -192.487 Base-Backbone interact. energy: -0.752 local terms energy: -209.890929 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -53.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -555.127578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.127578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.127578 (E_RNA) where: Base-Base interactions energy: -361.704 where: short stacking energy: -167.987 Base-Backbone interact. energy: -1.972 local terms energy: -191.451288 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -464.559301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.559301 (E_RNA) where: Base-Base interactions energy: -283.796 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.684 local terms energy: -180.079449 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -43.665 flat angles C4'-P-C4' energy: -39.417 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -305.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.494352 (E_RNA) where: Base-Base interactions energy: -177.513 where: short stacking energy: -90.052 Base-Backbone interact. energy: 0.769 local terms energy: -128.750745 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -294.657052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.657052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.657052 (E_RNA) where: Base-Base interactions energy: -146.344 where: short stacking energy: -75.751 Base-Backbone interact. energy: -0.487 local terms energy: -147.825443 where: bonds (distance) C4'-P energy: -42.420 bonds (distance) P-C4' energy: -50.199 flat angles C4'-P-C4' energy: -40.638 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 0.900000 Total energy: -828.151068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.151068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.151068 (E_RNA) where: Base-Base interactions energy: -575.309 where: short stacking energy: -253.287 Base-Backbone interact. energy: 1.569 local terms energy: -254.411665 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -58.294 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 0.950000 Total energy: -795.976904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.976904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.976904 (E_RNA) where: Base-Base interactions energy: -539.499 where: short stacking energy: -254.629 Base-Backbone interact. energy: -1.176 local terms energy: -255.302202 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -39.543 tors. eta vs tors. theta energy: -72.473 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 1.000000 Total energy: -736.047264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.047264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.047264 (E_RNA) where: Base-Base interactions energy: -498.198 where: short stacking energy: -212.293 Base-Backbone interact. energy: -0.911 local terms energy: -236.937897 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -59.132 Dist. restrs. and SS energy: 0.000 (S_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: -726.101610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.101610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.101610 (E_RNA) where: Base-Base interactions energy: -506.948 where: short stacking energy: -216.843 Base-Backbone interact. energy: -1.165 local terms energy: -217.988335 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -53.547 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 0.000 (S_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: 147 Temperature: 1.100000 Total energy: -702.728012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.728012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.728012 (E_RNA) where: Base-Base interactions energy: -474.978 where: short stacking energy: -213.800 Base-Backbone interact. energy: -1.470 local terms energy: -226.279798 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -54.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -680.753200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.753200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.753200 (E_RNA) where: Base-Base interactions energy: -483.599 where: short stacking energy: -196.398 Base-Backbone interact. energy: 2.578 local terms energy: -199.731963 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -49.099 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -535.730402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.730402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730402 (E_RNA) where: Base-Base interactions energy: -348.196 where: short stacking energy: -162.748 Base-Backbone interact. energy: -1.491 local terms energy: -186.042797 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -434.645026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.645026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.645026 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -133.556 Base-Backbone interact. energy: -2.199 local terms energy: -183.765054 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -307.920338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.920338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.920338 (E_RNA) where: Base-Base interactions energy: -174.586 where: short stacking energy: -89.346 Base-Backbone interact. energy: 3.417 local terms energy: -136.751536 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -0.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -278.260510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.260510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.260510 (E_RNA) where: Base-Base interactions energy: -143.868 where: short stacking energy: -80.691 Base-Backbone interact. energy: -1.543 local terms energy: -132.850017 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 0.900000 Total energy: -795.908814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.908814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.908814 (E_RNA) where: Base-Base interactions energy: -542.128 where: short stacking energy: -226.248 Base-Backbone interact. energy: -1.114 local terms energy: -252.667379 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -52.078 flat angles C4'-P-C4' energy: -52.146 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 0.950000 Total energy: -789.862922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.862922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.862922 (E_RNA) where: Base-Base interactions energy: -532.907 where: short stacking energy: -239.673 Base-Backbone interact. energy: -1.512 local terms energy: -255.443895 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -48.889 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -66.556 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 1.000000 Total energy: -780.928935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.928935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.928935 (E_RNA) where: Base-Base interactions energy: -548.316 where: short stacking energy: -214.906 Base-Backbone interact. energy: 0.108 local terms energy: -232.720652 where: bonds (distance) C4'-P energy: -39.926 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 1.050000 Total energy: -721.111090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.111090 (E_RNA) where: Base-Base interactions energy: -500.242 where: short stacking energy: -226.464 Base-Backbone interact. energy: -0.807 local terms energy: -220.062069 where: bonds (distance) C4'-P energy: -42.472 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 1.100000 Total energy: -705.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.159708 (E_RNA) where: Base-Base interactions energy: -494.167 where: short stacking energy: -210.468 Base-Backbone interact. energy: -0.912 local terms energy: -210.081076 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 0.000 (S_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: 148 Temperature: 1.150000 Total energy: -663.810088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.810088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.810088 (E_RNA) where: Base-Base interactions energy: -459.899 where: short stacking energy: -205.184 Base-Backbone interact. energy: -1.598 local terms energy: -202.313165 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -549.873079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.873079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.873079 (E_RNA) where: Base-Base interactions energy: -355.961 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.278 local terms energy: -193.633723 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -491.211638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.211638 (E_RNA) where: Base-Base interactions energy: -319.063 where: short stacking energy: -148.888 Base-Backbone interact. energy: -1.531 local terms energy: -170.617786 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -360.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.476433 (E_RNA) where: Base-Base interactions energy: -199.944 where: short stacking energy: -109.384 Base-Backbone interact. energy: 0.207 local terms energy: -160.738997 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -293.996517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.996517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.996517 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -76.543 Base-Backbone interact. energy: -0.881 local terms energy: -161.600443 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 0.900000 Total energy: -790.221701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.221701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.221701 (E_RNA) where: Base-Base interactions energy: -541.264 where: short stacking energy: -228.630 Base-Backbone interact. energy: -1.016 local terms energy: -247.941433 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -52.864 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -805.564301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.564301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.564301 (E_RNA) where: Base-Base interactions energy: -562.292 where: short stacking energy: -232.688 Base-Backbone interact. energy: -1.039 local terms energy: -242.232932 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -60.165 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 1.000000 Total energy: -785.422861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.422861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.422861 (E_RNA) where: Base-Base interactions energy: -544.358 where: short stacking energy: -247.788 Base-Backbone interact. energy: -2.731 local terms energy: -238.334152 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -68.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -724.090207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.090207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.090207 (E_RNA) where: Base-Base interactions energy: -494.681 where: short stacking energy: -221.486 Base-Backbone interact. energy: -1.437 local terms energy: -227.971917 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -48.089 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -58.938 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 1.100000 Total energy: -682.746563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.746563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.746563 (E_RNA) where: Base-Base interactions energy: -476.614 where: short stacking energy: -215.481 Base-Backbone interact. energy: -0.223 local terms energy: -205.909724 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -54.092 Dist. restrs. and SS energy: 0.000 (S_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: 149 Temperature: 1.150000 Total energy: -668.426225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.426225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.426225 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -203.900 Base-Backbone interact. energy: -1.414 local terms energy: -232.757366 where: bonds (distance) C4'-P energy: -49.420 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -57.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -558.744363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.744363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.744363 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -181.923 Base-Backbone interact. energy: -1.280 local terms energy: -176.473958 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -36.060 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -517.004149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.004149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.004149 (E_RNA) where: Base-Base interactions energy: -335.137 where: short stacking energy: -138.623 Base-Backbone interact. energy: -1.267 local terms energy: -180.600742 where: bonds (distance) C4'-P energy: -37.368 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -46.758 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -370.182979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.182979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.182979 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -118.795 Base-Backbone interact. energy: 0.562 local terms energy: -146.570528 where: bonds (distance) C4'-P energy: -47.217 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -302.762544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.762544 (E_RNA) where: Base-Base interactions energy: -164.341 where: short stacking energy: -82.907 Base-Backbone interact. energy: 0.715 local terms energy: -139.136336 where: bonds (distance) C4'-P energy: -36.690 bonds (distance) P-C4' energy: -48.461 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 0.900000 Total energy: -777.326164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.326164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.326164 (E_RNA) where: Base-Base interactions energy: -524.912 where: short stacking energy: -243.034 Base-Backbone interact. energy: -0.786 local terms energy: -251.628141 where: bonds (distance) C4'-P energy: -52.780 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -57.057 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -69.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -795.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.891106 (E_RNA) where: Base-Base interactions energy: -542.844 where: short stacking energy: -226.505 Base-Backbone interact. energy: -0.645 local terms energy: -252.401698 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -48.576 flat angles C4'-P-C4' energy: -55.706 flat angles P-C4'-P energy: -36.562 tors. eta vs tors. theta energy: -63.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -763.228199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.228199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.228199 (E_RNA) where: Base-Base interactions energy: -519.041 where: short stacking energy: -219.849 Base-Backbone interact. energy: -0.472 local terms energy: -243.716140 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -52.601 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -710.312270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.312270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.312270 (E_RNA) where: Base-Base interactions energy: -492.713 where: short stacking energy: -209.231 Base-Backbone interact. energy: -1.332 local terms energy: -216.267429 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -37.209 tors. eta vs tors. theta energy: -54.196 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 1.100000 Total energy: -679.611385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.611385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.611385 (E_RNA) where: Base-Base interactions energy: -460.795 where: short stacking energy: -204.385 Base-Backbone interact. energy: -2.622 local terms energy: -216.195156 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.000 (S_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: 150 Temperature: 1.150000 Total energy: -658.154511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.154511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.154511 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -190.584 Base-Backbone interact. energy: -0.205 local terms energy: -230.112186 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -56.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -483.271033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.271033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.271033 (E_RNA) where: Base-Base interactions energy: -296.693 where: short stacking energy: -134.356 Base-Backbone interact. energy: -1.083 local terms energy: -185.495064 where: bonds (distance) C4'-P energy: -48.250 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -41.655 flat angles P-C4'-P energy: -27.986 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -463.454403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.454403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.454403 (E_RNA) where: Base-Base interactions energy: -298.160 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.724 local terms energy: -164.569909 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -36.170 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -367.049882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.049882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.049882 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -96.683 Base-Backbone interact. energy: -1.524 local terms energy: -155.846018 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -276.082371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.082371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.082371 (E_RNA) where: Base-Base interactions energy: -142.669 where: short stacking energy: -91.085 Base-Backbone interact. energy: 1.890 local terms energy: -135.303188 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -39.416 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_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: 151 Temperature: 0.900000 Total energy: -789.371350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.371350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.371350 (E_RNA) where: Base-Base interactions energy: -524.738 where: short stacking energy: -224.007 Base-Backbone interact. energy: 0.204 local terms energy: -264.837689 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -55.936 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -793.203836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.203836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.203836 (E_RNA) where: Base-Base interactions energy: -549.479 where: short stacking energy: -225.469 Base-Backbone interact. energy: -0.407 local terms energy: -243.318061 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -39.694 tors. eta vs tors. theta energy: -62.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -751.375921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.375921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.375921 (E_RNA) where: Base-Base interactions energy: -519.585 where: short stacking energy: -229.043 Base-Backbone interact. energy: -1.762 local terms energy: -230.029228 where: bonds (distance) C4'-P energy: -36.459 bonds (distance) P-C4' energy: -51.721 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -730.374686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.374686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.374686 (E_RNA) where: Base-Base interactions energy: -499.418 where: short stacking energy: -229.850 Base-Backbone interact. energy: -0.662 local terms energy: -230.295458 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -679.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.070436 (E_RNA) where: Base-Base interactions energy: -458.778 where: short stacking energy: -208.200 Base-Backbone interact. energy: -1.614 local terms energy: -218.678487 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.000 (S_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: 151 Temperature: 1.150000 Total energy: -656.897938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.897938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.897938 (E_RNA) where: Base-Base interactions energy: -450.638 where: short stacking energy: -221.064 Base-Backbone interact. energy: -1.282 local terms energy: -204.977808 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -60.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -470.963775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.963775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.963775 (E_RNA) where: Base-Base interactions energy: -294.202 where: short stacking energy: -128.979 Base-Backbone interact. energy: -1.691 local terms energy: -175.071233 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -503.645068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.645068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645068 (E_RNA) where: Base-Base interactions energy: -326.447 where: short stacking energy: -137.626 Base-Backbone interact. energy: -1.970 local terms energy: -175.227475 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -382.784008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.784008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.784008 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.523 local terms energy: -175.069430 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -298.957539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.957539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957539 (E_RNA) where: Base-Base interactions energy: -139.309 where: short stacking energy: -79.306 Base-Backbone interact. energy: 1.886 local terms energy: -161.533673 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -47.479 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 0.900000 Total energy: -786.064285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.064285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.064285 (E_RNA) where: Base-Base interactions energy: -531.914 where: short stacking energy: -247.963 Base-Backbone interact. energy: -0.489 local terms energy: -253.661325 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -56.132 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -804.235262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.235262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.235262 (E_RNA) where: Base-Base interactions energy: -562.394 where: short stacking energy: -238.361 Base-Backbone interact. energy: -1.693 local terms energy: -240.148198 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -47.307 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -62.620 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.000000 Total energy: -782.767616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.767616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.767616 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -236.462 Base-Backbone interact. energy: -2.200 local terms energy: -267.482989 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -71.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -720.951851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.951851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.951851 (E_RNA) where: Base-Base interactions energy: -487.179 where: short stacking energy: -223.867 Base-Backbone interact. energy: -0.949 local terms energy: -232.823581 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -43.319 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -58.559 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.100000 Total energy: -675.648643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.648643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.648643 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -218.941 Base-Backbone interact. energy: -2.515 local terms energy: -226.444663 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -47.457 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -58.680 Dist. restrs. and SS energy: 0.000 (S_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: 152 Temperature: 1.150000 Total energy: -643.751181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.751181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.751181 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -185.925 Base-Backbone interact. energy: -1.041 local terms energy: -210.665616 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.974519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974519 (E_RNA) where: Base-Base interactions energy: -326.645 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.667 local terms energy: -191.662338 where: bonds (distance) C4'-P energy: -43.217 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -517.642845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.642845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.642845 (E_RNA) where: Base-Base interactions energy: -330.666 where: short stacking energy: -158.435 Base-Backbone interact. energy: -2.328 local terms energy: -184.649514 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -27.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -383.270661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270661 (E_RNA) where: Base-Base interactions energy: -215.944 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.026 local terms energy: -167.300776 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -311.018823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.018823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.018823 (E_RNA) where: Base-Base interactions energy: -152.186 where: short stacking energy: -93.933 Base-Backbone interact. energy: -0.085 local terms energy: -158.747425 where: bonds (distance) C4'-P energy: -32.903 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -37.915 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -9.601 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 0.900000 Total energy: -808.811380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.811380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.811380 (E_RNA) where: Base-Base interactions energy: -561.543 where: short stacking energy: -252.877 Base-Backbone interact. energy: -1.442 local terms energy: -245.826987 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -53.004 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -65.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -817.805183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.805183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.805183 (E_RNA) where: Base-Base interactions energy: -567.878 where: short stacking energy: -245.151 Base-Backbone interact. energy: 1.033 local terms energy: -250.959345 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -57.901 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -72.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -772.989637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.989637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.989637 (E_RNA) where: Base-Base interactions energy: -515.483 where: short stacking energy: -234.992 Base-Backbone interact. energy: -0.641 local terms energy: -256.866444 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -50.071 flat angles P-C4'-P energy: -44.476 tors. eta vs tors. theta energy: -68.658 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 1.050000 Total energy: -729.037791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.037791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.037791 (E_RNA) where: Base-Base interactions energy: -494.376 where: short stacking energy: -215.451 Base-Backbone interact. energy: 0.610 local terms energy: -235.271392 where: bonds (distance) C4'-P energy: -48.954 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 1.100000 Total energy: -693.967701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.967701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.967701 (E_RNA) where: Base-Base interactions energy: -481.784 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.927 local terms energy: -211.256705 where: bonds (distance) C4'-P energy: -37.694 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -50.801 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.000 (S_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: 153 Temperature: 1.150000 Total energy: -636.352919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.352919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.352919 (E_RNA) where: Base-Base interactions energy: -433.358 where: short stacking energy: -183.267 Base-Backbone interact. energy: 0.207 local terms energy: -203.202505 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -541.626938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.626938 (E_RNA) where: Base-Base interactions energy: -348.151 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.508 local terms energy: -192.968339 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -529.925688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.925688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925688 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -151.981 Base-Backbone interact. energy: -2.293 local terms energy: -163.633870 where: bonds (distance) C4'-P energy: -36.555 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -362.303226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.303226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.303226 (E_RNA) where: Base-Base interactions energy: -200.658 where: short stacking energy: -100.078 Base-Backbone interact. energy: 0.602 local terms energy: -162.247701 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -15.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -312.258286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.258286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.258286 (E_RNA) where: Base-Base interactions energy: -158.843 where: short stacking energy: -85.244 Base-Backbone interact. energy: -1.419 local terms energy: -151.996222 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -52.317 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -10.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -814.306826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.306826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.306826 (E_RNA) where: Base-Base interactions energy: -575.101 where: short stacking energy: -248.664 Base-Backbone interact. energy: 2.252 local terms energy: -241.457614 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -52.929 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 0.000 (S_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: 154 Temperature: 0.950000 Total energy: -798.809549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.809549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.809549 (E_RNA) where: Base-Base interactions energy: -545.288 where: short stacking energy: -248.648 Base-Backbone interact. energy: -1.829 local terms energy: -251.692918 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -57.865 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -753.164205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.164205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.164205 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -236.239 Base-Backbone interact. energy: 5.299 local terms energy: -249.985136 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 0.000 (S_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: 154 Temperature: 1.050000 Total energy: -732.001106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.001106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.001106 (E_RNA) where: Base-Base interactions energy: -494.943 where: short stacking energy: -224.966 Base-Backbone interact. energy: -0.345 local terms energy: -236.712971 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -49.862 flat angles P-C4'-P energy: -37.585 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -679.610858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.610858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.610858 (E_RNA) where: Base-Base interactions energy: -463.308 where: short stacking energy: -205.978 Base-Backbone interact. energy: -0.264 local terms energy: -216.039580 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -654.759972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.759972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.759972 (E_RNA) where: Base-Base interactions energy: -440.683 where: short stacking energy: -191.111 Base-Backbone interact. energy: -2.031 local terms energy: -212.046127 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -542.110771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.110771 (E_RNA) where: Base-Base interactions energy: -344.114 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.512 local terms energy: -197.484126 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.855544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.855544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.855544 (E_RNA) where: Base-Base interactions energy: -322.610 where: short stacking energy: -157.811 Base-Backbone interact. energy: 1.390 local terms energy: -192.634881 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -40.075 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -344.022432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022432 (E_RNA) where: Base-Base interactions energy: -175.198 where: short stacking energy: -82.660 Base-Backbone interact. energy: -1.683 local terms energy: -167.141944 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -322.050597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.050597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.050597 (E_RNA) where: Base-Base interactions energy: -187.959 where: short stacking energy: -108.390 Base-Backbone interact. energy: -1.240 local terms energy: -132.851808 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -10.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -828.526402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.526402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.526402 (E_RNA) where: Base-Base interactions energy: -572.212 where: short stacking energy: -248.694 Base-Backbone interact. energy: -1.034 local terms energy: -255.279868 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -49.172 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -40.376 tors. eta vs tors. theta energy: -70.313 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 0.950000 Total energy: -792.274191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.274191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.274191 (E_RNA) where: Base-Base interactions energy: -539.443 where: short stacking energy: -243.499 Base-Backbone interact. energy: -1.102 local terms energy: -251.729821 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -58.450 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -780.473020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.473020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.473020 (E_RNA) where: Base-Base interactions energy: -532.548 where: short stacking energy: -247.244 Base-Backbone interact. energy: -0.683 local terms energy: -247.241528 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -45.348 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -72.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -711.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.989477 (E_RNA) where: Base-Base interactions energy: -480.768 where: short stacking energy: -215.134 Base-Backbone interact. energy: 2.717 local terms energy: -233.938608 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 1.100000 Total energy: -687.898784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.898784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.898784 (E_RNA) where: Base-Base interactions energy: -473.446 where: short stacking energy: -212.178 Base-Backbone interact. energy: -0.346 local terms energy: -214.106976 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -48.331 flat angles C4'-P-C4' energy: -44.255 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_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: 155 Temperature: 1.150000 Total energy: -632.548948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.548948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.548948 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -182.638 Base-Backbone interact. energy: 0.057 local terms energy: -199.213050 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -560.115335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.115335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115335 (E_RNA) where: Base-Base interactions energy: -369.733 where: short stacking energy: -156.386 Base-Backbone interact. energy: -1.727 local terms energy: -188.655168 where: bonds (distance) C4'-P energy: -42.803 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -46.494 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -507.854290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.854290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.854290 (E_RNA) where: Base-Base interactions energy: -327.136 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.174 local terms energy: -180.544502 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -322.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.191974 (E_RNA) where: Base-Base interactions energy: -167.392 where: short stacking energy: -95.622 Base-Backbone interact. energy: -1.372 local terms energy: -153.427536 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -298.297240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.297240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.297240 (E_RNA) where: Base-Base interactions energy: -150.244 where: short stacking energy: -92.526 Base-Backbone interact. energy: -1.467 local terms energy: -146.586354 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -839.280712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.280712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.280712 (E_RNA) where: Base-Base interactions energy: -589.717 where: short stacking energy: -250.157 Base-Backbone interact. energy: -1.718 local terms energy: -247.846072 where: bonds (distance) C4'-P energy: -35.720 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 0.950000 Total energy: -767.541842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.541842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.541842 (E_RNA) where: Base-Base interactions energy: -526.764 where: short stacking energy: -225.249 Base-Backbone interact. energy: -1.197 local terms energy: -239.580952 where: bonds (distance) C4'-P energy: -44.343 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -60.735 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.000000 Total energy: -793.837547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.837547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.837547 (E_RNA) where: Base-Base interactions energy: -545.470 where: short stacking energy: -249.552 Base-Backbone interact. energy: 0.721 local terms energy: -249.088730 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -71.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -709.307695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.307695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.307695 (E_RNA) where: Base-Base interactions energy: -486.435 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.263 local terms energy: -222.609173 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -53.511 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.100000 Total energy: -694.357944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.357944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.357944 (E_RNA) where: Base-Base interactions energy: -462.302 where: short stacking energy: -201.593 Base-Backbone interact. energy: -0.975 local terms energy: -231.081484 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -34.732 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.150000 Total energy: -674.045448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.045448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.045448 (E_RNA) where: Base-Base interactions energy: -455.429 where: short stacking energy: -221.727 Base-Backbone interact. energy: -0.184 local terms energy: -218.432962 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -567.799518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799518 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.268 local terms energy: -180.266414 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -509.188555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.188555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.188555 (E_RNA) where: Base-Base interactions energy: -329.624 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.469 local terms energy: -179.095871 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -336.845435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.845435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.845435 (E_RNA) where: Base-Base interactions energy: -174.736 where: short stacking energy: -100.211 Base-Backbone interact. energy: -1.063 local terms energy: -161.046192 where: bonds (distance) C4'-P energy: -39.578 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -211.195510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.195510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.195510 (E_RNA) where: Base-Base interactions energy: -85.479 where: short stacking energy: -72.041 Base-Backbone interact. energy: 1.946 local terms energy: -127.663191 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -37.316 flat angles C4'-P-C4' energy: -36.845 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: 0.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -837.256330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.256330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.256330 (E_RNA) where: Base-Base interactions energy: -576.059 where: short stacking energy: -232.750 Base-Backbone interact. energy: -0.914 local terms energy: -260.282492 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -67.038 Dist. restrs. and SS energy: 0.000 (S_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: 157 Temperature: 0.950000 Total energy: -801.533955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.533955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.533955 (E_RNA) where: Base-Base interactions energy: -542.466 where: short stacking energy: -226.712 Base-Backbone interact. energy: -1.066 local terms energy: -258.002015 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -39.580 tors. eta vs tors. theta energy: -68.509 Dist. restrs. and SS energy: 0.000 (S_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: 157 Temperature: 1.000000 Total energy: -757.382841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.382841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.382841 (E_RNA) where: Base-Base interactions energy: -511.300 where: short stacking energy: -223.620 Base-Backbone interact. energy: -2.062 local terms energy: -244.020568 where: bonds (distance) C4'-P energy: -34.725 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -41.790 tors. eta vs tors. theta energy: -60.708 Dist. restrs. and SS energy: 0.000 (S_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: 157 Temperature: 1.050000 Total energy: -743.453873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.453873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.453873 (E_RNA) where: Base-Base interactions energy: -496.261 where: short stacking energy: -224.439 Base-Backbone interact. energy: -2.467 local terms energy: -244.726635 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -41.511 tors. eta vs tors. theta energy: -55.328 Dist. restrs. and SS energy: 0.000 (S_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: 157 Temperature: 1.100000 Total energy: -673.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.712340 (E_RNA) where: Base-Base interactions energy: -454.511 where: short stacking energy: -195.968 Base-Backbone interact. energy: -0.876 local terms energy: -218.325343 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -46.107 flat angles P-C4'-P energy: -35.233 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.000 (S_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: 157 Temperature: 1.150000 Total energy: -642.783708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.783708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.783708 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -181.347 Base-Backbone interact. energy: 0.474 local terms energy: -203.443504 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -54.373 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -541.296199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.296199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296199 (E_RNA) where: Base-Base interactions energy: -360.633 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.669 local terms energy: -179.994905 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -489.420408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420408 (E_RNA) where: Base-Base interactions energy: -306.408 where: short stacking energy: -139.524 Base-Backbone interact. energy: 0.320 local terms energy: -183.332344 where: bonds (distance) C4'-P energy: -37.458 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -347.046867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.046867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.046867 (E_RNA) where: Base-Base interactions energy: -200.827 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.599 local terms energy: -145.621355 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -247.872181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.872181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.872181 (E_RNA) where: Base-Base interactions energy: -112.603 where: short stacking energy: -56.481 Base-Backbone interact. energy: 0.442 local terms energy: -135.711893 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: 3.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -836.944663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.944663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.944663 (E_RNA) where: Base-Base interactions energy: -585.743 where: short stacking energy: -244.649 Base-Backbone interact. energy: -1.859 local terms energy: -249.343262 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -64.067 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 0.950000 Total energy: -789.068778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.068778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.068778 (E_RNA) where: Base-Base interactions energy: -542.787 where: short stacking energy: -248.402 Base-Backbone interact. energy: -1.541 local terms energy: -244.740767 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -64.990 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 1.000000 Total energy: -747.774162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.774162 (E_RNA) where: Base-Base interactions energy: -517.665 where: short stacking energy: -237.159 Base-Backbone interact. energy: 3.089 local terms energy: -233.198088 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -36.691 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -61.350 Dist. restrs. and SS energy: 0.000 (S_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: -772.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.424297 (E_RNA) where: Base-Base interactions energy: -526.079 where: short stacking energy: -244.415 Base-Backbone interact. energy: -0.230 local terms energy: -246.114716 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -57.627 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -63.023 Dist. restrs. and SS energy: 0.000 (S_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: 158 Temperature: 1.100000 Total energy: -672.599264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.599264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.599264 (E_RNA) where: Base-Base interactions energy: -448.642 where: short stacking energy: -210.543 Base-Backbone interact. energy: -1.279 local terms energy: -222.677970 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -639.199572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.199572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.199572 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -190.065 Base-Backbone interact. energy: -1.207 local terms energy: -209.421972 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -503.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047124 (E_RNA) where: Base-Base interactions energy: -328.184 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.151 local terms energy: -174.711937 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.797 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -505.449432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.449432 (E_RNA) where: Base-Base interactions energy: -327.198 where: short stacking energy: -140.035 Base-Backbone interact. energy: -1.090 local terms energy: -177.161549 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -330.748523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.748523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.748523 (E_RNA) where: Base-Base interactions energy: -175.763 where: short stacking energy: -107.347 Base-Backbone interact. energy: -1.368 local terms energy: -153.617707 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -40.148 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -9.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -246.597325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.597325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.597325 (E_RNA) where: Base-Base interactions energy: -109.113 where: short stacking energy: -67.144 Base-Backbone interact. energy: 0.427 local terms energy: -137.910627 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: 3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -834.835233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.835233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.835233 (E_RNA) where: Base-Base interactions energy: -571.981 where: short stacking energy: -247.592 Base-Backbone interact. energy: -1.599 local terms energy: -261.255260 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -53.061 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -35.963 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.000 (S_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: 159 Temperature: 0.950000 Total energy: -782.304804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.304804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.304804 (E_RNA) where: Base-Base interactions energy: -538.140 where: short stacking energy: -232.926 Base-Backbone interact. energy: -2.050 local terms energy: -242.115515 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -50.299 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -39.621 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.000 (S_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: 159 Temperature: 1.000000 Total energy: -743.402092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.402092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.402092 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -231.957 Base-Backbone interact. energy: 1.183 local terms energy: -239.403268 where: bonds (distance) C4'-P energy: -50.883 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -47.703 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.000 (S_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: -746.470336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.470336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.470336 (E_RNA) where: Base-Base interactions energy: -512.330 where: short stacking energy: -227.838 Base-Backbone interact. energy: -0.502 local terms energy: -233.638778 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -59.022 Dist. restrs. and SS energy: 0.000 (S_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: 159 Temperature: 1.100000 Total energy: -692.535024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.535024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.535024 (E_RNA) where: Base-Base interactions energy: -485.194 where: short stacking energy: -221.757 Base-Backbone interact. energy: -0.705 local terms energy: -206.636708 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -45.617 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_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: 159 Temperature: 1.150000 Total energy: -655.526776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.526776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.526776 (E_RNA) where: Base-Base interactions energy: -437.501 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.756 local terms energy: -217.270089 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -49.726 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -52.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -536.876887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.876887 (E_RNA) where: Base-Base interactions energy: -347.879 where: short stacking energy: -143.525 Base-Backbone interact. energy: -1.634 local terms energy: -187.364503 where: bonds (distance) C4'-P energy: -38.646 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -562.245638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.245638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245638 (E_RNA) where: Base-Base interactions energy: -379.722 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.432 local terms energy: -182.092176 where: bonds (distance) C4'-P energy: -32.896 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -389.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008659 (E_RNA) where: Base-Base interactions energy: -223.305 where: short stacking energy: -111.893 Base-Backbone interact. energy: 0.105 local terms energy: -165.808191 where: bonds (distance) C4'-P energy: -37.738 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -13.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -273.268637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.268637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.268637 (E_RNA) where: Base-Base interactions energy: -142.586 where: short stacking energy: -88.899 Base-Backbone interact. energy: 1.410 local terms energy: -132.093174 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: 3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -840.322586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.322586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.322586 (E_RNA) where: Base-Base interactions energy: -583.108 where: short stacking energy: -250.221 Base-Backbone interact. energy: -2.180 local terms energy: -255.034856 where: bonds (distance) C4'-P energy: -52.752 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -33.745 tors. eta vs tors. theta energy: -70.512 Dist. restrs. and SS energy: 0.000 (S_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: 160 Temperature: 0.950000 Total energy: -777.827308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.827308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.827308 (E_RNA) where: Base-Base interactions energy: -537.892 where: short stacking energy: -233.775 Base-Backbone interact. energy: -1.796 local terms energy: -238.139025 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -38.022 tors. eta vs tors. theta energy: -68.518 Dist. restrs. and SS energy: 0.000 (S_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: 160 Temperature: 1.000000 Total energy: -753.734649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.734649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.734649 (E_RNA) where: Base-Base interactions energy: -515.936 where: short stacking energy: -236.471 Base-Backbone interact. energy: -0.718 local terms energy: -237.080787 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -45.806 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -66.350 Dist. restrs. and SS energy: 0.000 (S_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: -754.604937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.604937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.604937 (E_RNA) where: Base-Base interactions energy: -501.116 where: short stacking energy: -224.646 Base-Backbone interact. energy: -3.277 local terms energy: -250.211783 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -43.473 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -40.253 tors. eta vs tors. theta energy: -66.588 Dist. restrs. and SS energy: 0.000 (S_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: 160 Temperature: 1.100000 Total energy: -675.094636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.094636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.094636 (E_RNA) where: Base-Base interactions energy: -459.023 where: short stacking energy: -216.809 Base-Backbone interact. energy: -0.701 local terms energy: -215.370830 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -68.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -636.857994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.857994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.857994 (E_RNA) where: Base-Base interactions energy: -424.737 where: short stacking energy: -190.082 Base-Backbone interact. energy: -0.555 local terms energy: -211.565918 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -588.446082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446082 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -153.397 Base-Backbone interact. energy: -1.265 local terms energy: -191.473575 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -39.773 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -477.406846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.406846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.406846 (E_RNA) where: Base-Base interactions energy: -305.494 where: short stacking energy: -133.219 Base-Backbone interact. energy: -2.165 local terms energy: -169.748075 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -368.311285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.311285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.311285 (E_RNA) where: Base-Base interactions energy: -225.781 where: short stacking energy: -94.732 Base-Backbone interact. energy: -1.649 local terms energy: -140.881031 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -37.349 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -281.137270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.137270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.137270 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -82.371 Base-Backbone interact. energy: 2.515 local terms energy: -145.595227 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -3.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -818.034909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.034909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.034909 (E_RNA) where: Base-Base interactions energy: -575.928 where: short stacking energy: -234.208 Base-Backbone interact. energy: 2.504 local terms energy: -244.610815 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -69.702 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 0.950000 Total energy: -776.730501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.730501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.730501 (E_RNA) where: Base-Base interactions energy: -537.018 where: short stacking energy: -236.254 Base-Backbone interact. energy: -0.974 local terms energy: -238.737917 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -53.476 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -63.877 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.000000 Total energy: -761.810071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.810071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.810071 (E_RNA) where: Base-Base interactions energy: -514.714 where: short stacking energy: -224.844 Base-Backbone interact. energy: -1.403 local terms energy: -245.692732 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -63.845 Dist. restrs. and SS energy: 0.000 (S_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: -728.583831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.583831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.583831 (E_RNA) where: Base-Base interactions energy: -514.746 where: short stacking energy: -228.849 Base-Backbone interact. energy: -3.142 local terms energy: -210.696287 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -36.680 flat angles C4'-P-C4' energy: -46.478 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -56.353 Dist. restrs. and SS energy: 0.000 (S_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: 161 Temperature: 1.100000 Total energy: -675.017413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.017413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.017413 (E_RNA) where: Base-Base interactions energy: -451.594 where: short stacking energy: -199.117 Base-Backbone interact. energy: -0.537 local terms energy: -222.886236 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -629.935550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.935550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935550 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -175.905 Base-Backbone interact. energy: 0.152 local terms energy: -192.244267 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -609.145401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.145401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.145401 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -170.697 Base-Backbone interact. energy: 1.080 local terms energy: -203.225918 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -489.605026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605026 (E_RNA) where: Base-Base interactions energy: -325.992 where: short stacking energy: -140.685 Base-Backbone interact. energy: 4.435 local terms energy: -168.048462 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -38.448 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -331.489532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.489532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.489532 (E_RNA) where: Base-Base interactions energy: -182.085 where: short stacking energy: -85.266 Base-Backbone interact. energy: -0.856 local terms energy: -148.548664 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -44.483 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -272.702102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.702102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.702102 (E_RNA) where: Base-Base interactions energy: -139.186 where: short stacking energy: -65.850 Base-Backbone interact. energy: 0.629 local terms energy: -134.145871 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -46.476 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: 4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -804.413992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.413992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.413992 (E_RNA) where: Base-Base interactions energy: -537.421 where: short stacking energy: -236.999 Base-Backbone interact. energy: -0.614 local terms energy: -266.378755 where: bonds (distance) C4'-P energy: -52.506 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -796.842560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.842560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.842560 (E_RNA) where: Base-Base interactions energy: -546.274 where: short stacking energy: -235.700 Base-Backbone interact. energy: -1.275 local terms energy: -249.292994 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -48.865 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -735.774186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.774186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.774186 (E_RNA) where: Base-Base interactions energy: -504.331 where: short stacking energy: -220.580 Base-Backbone interact. energy: -1.472 local terms energy: -229.971851 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -37.661 flat angles C4'-P-C4' energy: -54.589 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.050000 Total energy: -738.214382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.214382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.214382 (E_RNA) where: Base-Base interactions energy: -505.874 where: short stacking energy: -216.494 Base-Backbone interact. energy: -0.908 local terms energy: -231.432445 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.100000 Total energy: -645.807997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.807997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.807997 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -192.854 Base-Backbone interact. energy: -1.279 local terms energy: -215.646108 where: bonds (distance) C4'-P energy: -44.081 bonds (distance) P-C4' energy: -36.906 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -580.631502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.631502 (E_RNA) where: Base-Base interactions energy: -387.195 where: short stacking energy: -151.926 Base-Backbone interact. energy: -1.544 local terms energy: -191.892505 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -48.607 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.000 (S_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: 162 Temperature: 1.200000 Total energy: -604.729395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.729395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.729395 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -187.201 Base-Backbone interact. energy: -1.230 local terms energy: -185.142300 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -47.967 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -475.494090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.494090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494090 (E_RNA) where: Base-Base interactions energy: -306.766 where: short stacking energy: -122.729 Base-Backbone interact. energy: -1.894 local terms energy: -166.833942 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -315.717381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.717381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.717381 (E_RNA) where: Base-Base interactions energy: -162.200 where: short stacking energy: -98.755 Base-Backbone interact. energy: -0.308 local terms energy: -153.209810 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -12.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -274.308750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.308750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.308750 (E_RNA) where: Base-Base interactions energy: -139.280 where: short stacking energy: -79.481 Base-Backbone interact. energy: -0.701 local terms energy: -134.327195 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -44.640 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -823.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.487095 (E_RNA) where: Base-Base interactions energy: -561.196 where: short stacking energy: -244.077 Base-Backbone interact. energy: -0.703 local terms energy: -261.587678 where: bonds (distance) C4'-P energy: -53.920 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -40.980 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -765.934819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.934819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.934819 (E_RNA) where: Base-Base interactions energy: -521.644 where: short stacking energy: -225.637 Base-Backbone interact. energy: -0.471 local terms energy: -243.819775 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -62.949 Dist. restrs. and SS energy: 0.000 (S_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: 163 Temperature: 1.000000 Total energy: -777.376035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.376035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.376035 (E_RNA) where: Base-Base interactions energy: -541.967 where: short stacking energy: -217.926 Base-Backbone interact. energy: 0.341 local terms energy: -235.749694 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.000 (S_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: 163 Temperature: 1.050000 Total energy: -718.407478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.407478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.407478 (E_RNA) where: Base-Base interactions energy: -488.078 where: short stacking energy: -219.008 Base-Backbone interact. energy: -2.632 local terms energy: -227.697849 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -58.514 Dist. restrs. and SS energy: 0.000 (S_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: 163 Temperature: 1.100000 Total energy: -674.871931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.871931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.871931 (E_RNA) where: Base-Base interactions energy: -454.274 where: short stacking energy: -196.307 Base-Backbone interact. energy: -0.697 local terms energy: -219.900810 where: bonds (distance) C4'-P energy: -35.317 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -52.271 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -57.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -666.328614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.328614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.328614 (E_RNA) where: Base-Base interactions energy: -447.787 where: short stacking energy: -209.032 Base-Backbone interact. energy: -0.753 local terms energy: -217.789103 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -552.171458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.171458 (E_RNA) where: Base-Base interactions energy: -366.734 where: short stacking energy: -164.070 Base-Backbone interact. energy: 0.656 local terms energy: -186.093049 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -530.160358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.160358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160358 (E_RNA) where: Base-Base interactions energy: -335.396 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.653 local terms energy: -194.111523 where: bonds (distance) C4'-P energy: -38.800 bonds (distance) P-C4' energy: -54.094 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -292.406441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.406441 (E_RNA) where: Base-Base interactions energy: -144.325 where: short stacking energy: -84.837 Base-Backbone interact. energy: -0.997 local terms energy: -147.084786 where: bonds (distance) C4'-P energy: -37.655 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -296.241787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.241787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.241787 (E_RNA) where: Base-Base interactions energy: -136.702 where: short stacking energy: -73.418 Base-Backbone interact. energy: -1.339 local terms energy: -158.200126 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -47.606 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: 0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -821.359762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.359762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.359762 (E_RNA) where: Base-Base interactions energy: -553.089 where: short stacking energy: -255.444 Base-Backbone interact. energy: -0.804 local terms energy: -267.466705 where: bonds (distance) C4'-P energy: -53.346 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -758.452151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.452151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.452151 (E_RNA) where: Base-Base interactions energy: -528.702 where: short stacking energy: -235.837 Base-Backbone interact. energy: 0.464 local terms energy: -230.213955 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -65.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -765.453914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.453914 (E_RNA) where: Base-Base interactions energy: -538.086 where: short stacking energy: -225.072 Base-Backbone interact. energy: 0.967 local terms energy: -228.334980 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -37.224 tors. eta vs tors. theta energy: -63.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -737.611981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.611981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.611981 (E_RNA) where: Base-Base interactions energy: -495.381 where: short stacking energy: -211.050 Base-Backbone interact. energy: -1.678 local terms energy: -240.553549 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -41.266 tors. eta vs tors. theta energy: -56.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -688.693267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.693267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.693267 (E_RNA) where: Base-Base interactions energy: -476.543 where: short stacking energy: -203.180 Base-Backbone interact. energy: 0.120 local terms energy: -212.270208 where: bonds (distance) C4'-P energy: -37.559 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -58.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -649.812037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.812037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.812037 (E_RNA) where: Base-Base interactions energy: -447.166 where: short stacking energy: -209.980 Base-Backbone interact. energy: -0.371 local terms energy: -202.274950 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -530.960688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.960688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960688 (E_RNA) where: Base-Base interactions energy: -368.305 where: short stacking energy: -165.570 Base-Backbone interact. energy: -1.031 local terms energy: -161.624549 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -445.451212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.451212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.451212 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -124.425 Base-Backbone interact. energy: -1.124 local terms energy: -174.379415 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -40.200 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -20.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -284.244982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.244982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.244982 (E_RNA) where: Base-Base interactions energy: -140.389 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.171 local terms energy: -143.684822 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -296.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.905687 (E_RNA) where: Base-Base interactions energy: -154.555 where: short stacking energy: -84.368 Base-Backbone interact. energy: 3.690 local terms energy: -146.040125 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -818.209554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.209554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.209554 (E_RNA) where: Base-Base interactions energy: -551.779 where: short stacking energy: -260.749 Base-Backbone interact. energy: -0.750 local terms energy: -265.680627 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -55.339 flat angles P-C4'-P energy: -42.708 tors. eta vs tors. theta energy: -73.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -757.716242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.716242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.716242 (E_RNA) where: Base-Base interactions energy: -515.530 where: short stacking energy: -228.267 Base-Backbone interact. energy: -0.712 local terms energy: -241.474594 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -764.895176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.895176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.895176 (E_RNA) where: Base-Base interactions energy: -523.594 where: short stacking energy: -218.958 Base-Backbone interact. energy: 2.973 local terms energy: -244.274534 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -64.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -737.006230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.006230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.006230 (E_RNA) where: Base-Base interactions energy: -495.587 where: short stacking energy: -214.997 Base-Backbone interact. energy: 0.148 local terms energy: -241.566966 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -61.196 Dist. restrs. and SS energy: 0.000 (S_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: 165 Temperature: 1.100000 Total energy: -678.157647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.157647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.157647 (E_RNA) where: Base-Base interactions energy: -457.935 where: short stacking energy: -208.773 Base-Backbone interact. energy: -0.634 local terms energy: -219.588457 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -47.747 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -570.432388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432388 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.452 local terms energy: -193.737262 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -619.626388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.626388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.626388 (E_RNA) where: Base-Base interactions energy: -418.157 where: short stacking energy: -176.155 Base-Backbone interact. energy: -0.669 local terms energy: -200.800553 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -42.666 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -459.843691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.843691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.843691 (E_RNA) where: Base-Base interactions energy: -293.428 where: short stacking energy: -119.739 Base-Backbone interact. energy: 0.069 local terms energy: -166.484474 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -51.098 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -311.535869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.535869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.535869 (E_RNA) where: Base-Base interactions energy: -166.078 where: short stacking energy: -93.967 Base-Backbone interact. energy: 0.005 local terms energy: -145.462502 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -48.737 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -260.842086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.842086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.842086 (E_RNA) where: Base-Base interactions energy: -116.554 where: short stacking energy: -77.384 Base-Backbone interact. energy: -1.530 local terms energy: -142.757507 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -0.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -822.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.084516 (E_RNA) where: Base-Base interactions energy: -556.275 where: short stacking energy: -264.166 Base-Backbone interact. energy: -1.803 local terms energy: -264.007208 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -72.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -735.395315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.395315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.395315 (E_RNA) where: Base-Base interactions energy: -491.153 where: short stacking energy: -200.988 Base-Backbone interact. energy: -1.538 local terms energy: -242.704285 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -53.885 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.000 (S_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: 166 Temperature: 1.000000 Total energy: -775.301182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.301182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.301182 (E_RNA) where: Base-Base interactions energy: -548.794 where: short stacking energy: -228.895 Base-Backbone interact. energy: 4.321 local terms energy: -230.828326 where: bonds (distance) C4'-P energy: -35.869 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -720.288009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.288009 (E_RNA) where: Base-Base interactions energy: -492.890 where: short stacking energy: -204.379 Base-Backbone interact. energy: -0.824 local terms energy: -226.573776 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -59.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -701.523328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.523328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.523328 (E_RNA) where: Base-Base interactions energy: -484.910 where: short stacking energy: -222.351 Base-Backbone interact. energy: -0.567 local terms energy: -216.046694 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -57.829 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -60.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -600.237230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.237230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.237230 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -188.492 Base-Backbone interact. energy: -0.525 local terms energy: -190.050834 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -492.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323332 (E_RNA) where: Base-Base interactions energy: -336.247 where: short stacking energy: -135.021 Base-Backbone interact. energy: -0.086 local terms energy: -155.991099 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -579.133854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.133854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.133854 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -168.360 Base-Backbone interact. energy: -1.239 local terms energy: -191.303015 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -294.092216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.092216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.092216 (E_RNA) where: Base-Base interactions energy: -133.267 where: short stacking energy: -74.604 Base-Backbone interact. energy: 4.451 local terms energy: -165.276435 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -295.821934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.821934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.821934 (E_RNA) where: Base-Base interactions energy: -149.539 where: short stacking energy: -91.485 Base-Backbone interact. energy: -1.076 local terms energy: -145.206123 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -815.129435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.129435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.129435 (E_RNA) where: Base-Base interactions energy: -554.230 where: short stacking energy: -254.845 Base-Backbone interact. energy: -0.990 local terms energy: -259.908637 where: bonds (distance) C4'-P energy: -51.215 bonds (distance) P-C4' energy: -50.095 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -74.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -795.153571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.153571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.153571 (E_RNA) where: Base-Base interactions energy: -542.852 where: short stacking energy: -231.548 Base-Backbone interact. energy: 1.462 local terms energy: -253.763720 where: bonds (distance) C4'-P energy: -49.268 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -734.293958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.293958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.293958 (E_RNA) where: Base-Base interactions energy: -498.397 where: short stacking energy: -220.380 Base-Backbone interact. energy: -0.111 local terms energy: -235.786618 where: bonds (distance) C4'-P energy: -50.614 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.050000 Total energy: -730.743388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.743388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.743388 (E_RNA) where: Base-Base interactions energy: -495.604 where: short stacking energy: -227.434 Base-Backbone interact. energy: -1.273 local terms energy: -233.866017 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -44.239 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -38.661 tors. eta vs tors. theta energy: -58.494 Dist. restrs. and SS energy: 0.000 (S_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: 167 Temperature: 1.100000 Total energy: -682.872651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.872651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.872651 (E_RNA) where: Base-Base interactions energy: -459.721 where: short stacking energy: -198.493 Base-Backbone interact. energy: -0.753 local terms energy: -222.398706 where: bonds (distance) C4'-P energy: -39.362 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -583.652780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.652780 (E_RNA) where: Base-Base interactions energy: -382.021 where: short stacking energy: -178.006 Base-Backbone interact. energy: -2.126 local terms energy: -199.505552 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -487.067000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.067000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.067000 (E_RNA) where: Base-Base interactions energy: -301.978 where: short stacking energy: -143.062 Base-Backbone interact. energy: -0.428 local terms energy: -184.660957 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -621.670260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.670260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.670260 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -186.575 Base-Backbone interact. energy: -0.510 local terms energy: -215.290661 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -322.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247341 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -84.542 Base-Backbone interact. energy: -0.974 local terms energy: -165.206632 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -46.588 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -283.502085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.502085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.502085 (E_RNA) where: Base-Base interactions energy: -141.938 where: short stacking energy: -77.852 Base-Backbone interact. energy: 0.959 local terms energy: -142.522555 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -808.304028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.304028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.304028 (E_RNA) where: Base-Base interactions energy: -540.930 where: short stacking energy: -259.308 Base-Backbone interact. energy: 0.467 local terms energy: -267.840074 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -55.075 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -73.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -797.787218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.787218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787218 (E_RNA) where: Base-Base interactions energy: -553.963 where: short stacking energy: -234.042 Base-Backbone interact. energy: -0.988 local terms energy: -242.836289 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -51.862 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -58.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -730.717521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.717521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.717521 (E_RNA) where: Base-Base interactions energy: -498.279 where: short stacking energy: -213.326 Base-Backbone interact. energy: 0.190 local terms energy: -232.628919 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -56.869 Dist. restrs. and SS energy: 0.000 (S_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: 168 Temperature: 1.050000 Total energy: -733.198510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.198510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.198510 (E_RNA) where: Base-Base interactions energy: -490.797 where: short stacking energy: -241.739 Base-Backbone interact. energy: -1.105 local terms energy: -241.296067 where: bonds (distance) C4'-P energy: -51.543 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -29.564 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.000 (S_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: 168 Temperature: 1.100000 Total energy: -692.382184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.382184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.382184 (E_RNA) where: Base-Base interactions energy: -484.405 where: short stacking energy: -195.567 Base-Backbone interact. energy: 1.664 local terms energy: -209.641407 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -612.305618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.305618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.305618 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -181.453 Base-Backbone interact. energy: -0.257 local terms energy: -190.106171 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_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: 168 Temperature: 1.200000 Total energy: -618.046742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.046742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.046742 (E_RNA) where: Base-Base interactions energy: -412.092 where: short stacking energy: -190.249 Base-Backbone interact. energy: -0.859 local terms energy: -205.095842 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -503.889147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.889147 (E_RNA) where: Base-Base interactions energy: -335.187 where: short stacking energy: -135.615 Base-Backbone interact. energy: -2.658 local terms energy: -166.044402 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -320.717794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.717794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.717794 (E_RNA) where: Base-Base interactions energy: -156.685 where: short stacking energy: -89.848 Base-Backbone interact. energy: 1.099 local terms energy: -165.132303 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -36.831 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -16.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -298.951651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.951651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.951651 (E_RNA) where: Base-Base interactions energy: -147.388 where: short stacking energy: -86.407 Base-Backbone interact. energy: -2.170 local terms energy: -149.393902 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -810.970483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.970483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.970483 (E_RNA) where: Base-Base interactions energy: -558.253 where: short stacking energy: -248.730 Base-Backbone interact. energy: -0.457 local terms energy: -252.260400 where: bonds (distance) C4'-P energy: -48.454 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -39.377 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -776.831964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.831964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.831964 (E_RNA) where: Base-Base interactions energy: -526.680 where: short stacking energy: -233.399 Base-Backbone interact. energy: 2.930 local terms energy: -253.082106 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -37.562 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -742.063212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.063212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.063212 (E_RNA) where: Base-Base interactions energy: -497.396 where: short stacking energy: -225.681 Base-Backbone interact. energy: 1.268 local terms energy: -245.935500 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -65.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -715.102310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.102310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.102310 (E_RNA) where: Base-Base interactions energy: -476.964 where: short stacking energy: -212.153 Base-Backbone interact. energy: 0.442 local terms energy: -238.579941 where: bonds (distance) C4'-P energy: -46.885 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -47.310 flat angles P-C4'-P energy: -36.854 tors. eta vs tors. theta energy: -58.858 Dist. restrs. and SS energy: 0.000 (S_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: 169 Temperature: 1.100000 Total energy: -686.763933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.763933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.763933 (E_RNA) where: Base-Base interactions energy: -469.532 where: short stacking energy: -196.075 Base-Backbone interact. energy: 1.603 local terms energy: -218.834912 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -54.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -601.479149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.479149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479149 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -168.816 Base-Backbone interact. energy: 1.100 local terms energy: -190.604043 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -46.841 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -30.869 Dist. restrs. and SS energy: 0.000 (S_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: 169 Temperature: 1.200000 Total energy: -607.327062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327062 (E_RNA) where: Base-Base interactions energy: -410.020 where: short stacking energy: -181.783 Base-Backbone interact. energy: -1.622 local terms energy: -195.685695 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -455.167496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.167496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.167496 (E_RNA) where: Base-Base interactions energy: -296.965 where: short stacking energy: -126.903 Base-Backbone interact. energy: -2.022 local terms energy: -156.180542 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -35.498 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -340.889997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.889997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.889997 (E_RNA) where: Base-Base interactions energy: -175.554 where: short stacking energy: -87.646 Base-Backbone interact. energy: -1.476 local terms energy: -163.859926 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -326.695151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.695151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.695151 (E_RNA) where: Base-Base interactions energy: -176.878 where: short stacking energy: -93.563 Base-Backbone interact. energy: -1.509 local terms energy: -148.307603 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -29.255 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -797.712991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.712991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.712991 (E_RNA) where: Base-Base interactions energy: -538.577 where: short stacking energy: -254.485 Base-Backbone interact. energy: 2.556 local terms energy: -261.692200 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.000 (S_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: 170 Temperature: 0.950000 Total energy: -774.385479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.385479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.385479 (E_RNA) where: Base-Base interactions energy: -533.275 where: short stacking energy: -234.011 Base-Backbone interact. energy: 0.319 local terms energy: -241.429987 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -737.806635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.806635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.806635 (E_RNA) where: Base-Base interactions energy: -512.197 where: short stacking energy: -222.453 Base-Backbone interact. energy: 0.890 local terms energy: -226.499869 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -49.221 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -56.099 Dist. restrs. and SS energy: 0.000 (S_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: -731.137098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.137098 (E_RNA) where: Base-Base interactions energy: -497.831 where: short stacking energy: -226.641 Base-Backbone interact. energy: 2.595 local terms energy: -235.901623 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -58.999 flat angles P-C4'-P energy: -27.736 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -697.874635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.874635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.874635 (E_RNA) where: Base-Base interactions energy: -493.015 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.632 local terms energy: -204.227784 where: bonds (distance) C4'-P energy: -36.935 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -60.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -597.044337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.044337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.044337 (E_RNA) where: Base-Base interactions energy: -398.263 where: short stacking energy: -168.472 Base-Backbone interact. energy: 0.800 local terms energy: -199.581535 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -43.154 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -606.477716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.477716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.477716 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -182.534 Base-Backbone interact. energy: -0.309 local terms energy: -192.336796 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -47.691 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -469.722450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.722450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722450 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -119.133 Base-Backbone interact. energy: 1.710 local terms energy: -180.601414 where: bonds (distance) C4'-P energy: -47.286 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -284.908764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.908764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.908764 (E_RNA) where: Base-Base interactions energy: -134.962 where: short stacking energy: -79.323 Base-Backbone interact. energy: -0.681 local terms energy: -149.265181 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.788 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -326.648738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.648738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.648738 (E_RNA) where: Base-Base interactions energy: -167.593 where: short stacking energy: -83.884 Base-Backbone interact. energy: -0.910 local terms energy: -158.145710 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -806.880943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.880943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.880943 (E_RNA) where: Base-Base interactions energy: -537.289 where: short stacking energy: -242.475 Base-Backbone interact. energy: -1.592 local terms energy: -268.000187 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -51.020 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -70.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -776.348451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.348451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.348451 (E_RNA) where: Base-Base interactions energy: -531.342 where: short stacking energy: -239.604 Base-Backbone interact. energy: 0.128 local terms energy: -245.134355 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -52.446 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 1.000000 Total energy: -761.494166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.494166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.494166 (E_RNA) where: Base-Base interactions energy: -517.216 where: short stacking energy: -228.547 Base-Backbone interact. energy: -1.685 local terms energy: -242.593648 where: bonds (distance) C4'-P energy: -54.104 bonds (distance) P-C4' energy: -36.533 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -69.576 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 1.050000 Total energy: -715.098276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.098276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.098276 (E_RNA) where: Base-Base interactions energy: -481.522 where: short stacking energy: -206.044 Base-Backbone interact. energy: -0.670 local terms energy: -232.905770 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -60.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -676.408699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.408699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.408699 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -198.975 Base-Backbone interact. energy: 0.369 local terms energy: -229.450006 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -58.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -606.404238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.404238 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -174.412 Base-Backbone interact. energy: -0.771 local terms energy: -201.966298 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_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: 171 Temperature: 1.200000 Total energy: -630.755597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.755597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.755597 (E_RNA) where: Base-Base interactions energy: -436.636 where: short stacking energy: -201.080 Base-Backbone interact. energy: -0.621 local terms energy: -193.498743 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -472.805040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.805040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.805040 (E_RNA) where: Base-Base interactions energy: -302.422 where: short stacking energy: -137.115 Base-Backbone interact. energy: 1.236 local terms energy: -171.619265 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -35.671 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -24.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -326.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.301078 (E_RNA) where: Base-Base interactions energy: -175.141 where: short stacking energy: -101.825 Base-Backbone interact. energy: 0.586 local terms energy: -151.746322 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -10.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -293.202680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.202680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.202680 (E_RNA) where: Base-Base interactions energy: -143.434 where: short stacking energy: -80.944 Base-Backbone interact. energy: -0.108 local terms energy: -149.661081 where: bonds (distance) C4'-P energy: -39.756 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -37.488 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -795.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.498762 (E_RNA) where: Base-Base interactions energy: -544.468 where: short stacking energy: -236.968 Base-Backbone interact. energy: -0.844 local terms energy: -250.186372 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -36.427 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -785.550493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.550493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.550493 (E_RNA) where: Base-Base interactions energy: -532.592 where: short stacking energy: -242.623 Base-Backbone interact. energy: -0.807 local terms energy: -252.151980 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -34.680 tors. eta vs tors. theta energy: -74.899 Dist. restrs. and SS energy: 0.000 (S_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: 172 Temperature: 1.000000 Total energy: -752.876726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.876726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.876726 (E_RNA) where: Base-Base interactions energy: -506.757 where: short stacking energy: -234.539 Base-Backbone interact. energy: 0.379 local terms energy: -246.498333 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -43.497 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -66.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -689.080967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.080967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.080967 (E_RNA) where: Base-Base interactions energy: -470.903 where: short stacking energy: -209.315 Base-Backbone interact. energy: -1.753 local terms energy: -216.425104 where: bonds (distance) C4'-P energy: -43.166 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -636.015711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.015711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.015711 (E_RNA) where: Base-Base interactions energy: -428.696 where: short stacking energy: -193.902 Base-Backbone interact. energy: -1.216 local terms energy: -206.104646 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -662.804526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.804526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.804526 (E_RNA) where: Base-Base interactions energy: -450.251 where: short stacking energy: -195.587 Base-Backbone interact. energy: 1.388 local terms energy: -213.941427 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.000 (S_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: 172 Temperature: 1.200000 Total energy: -596.670005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.670005 (E_RNA) where: Base-Base interactions energy: -404.250 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.712 local terms energy: -191.708573 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -44.462 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -453.758638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.758638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.758638 (E_RNA) where: Base-Base interactions energy: -295.129 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.872 local terms energy: -157.757311 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -371.280784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.280784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.280784 (E_RNA) where: Base-Base interactions energy: -217.977 where: short stacking energy: -102.789 Base-Backbone interact. energy: 0.166 local terms energy: -153.469472 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -276.097901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.097901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.097901 (E_RNA) where: Base-Base interactions energy: -136.653 where: short stacking energy: -86.135 Base-Backbone interact. energy: -0.298 local terms energy: -139.147078 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -803.712792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.712792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.712792 (E_RNA) where: Base-Base interactions energy: -531.081 where: short stacking energy: -234.320 Base-Backbone interact. energy: -3.514 local terms energy: -269.118236 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -53.948 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 0.000 (S_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: 173 Temperature: 0.950000 Total energy: -770.861111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.861111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.861111 (E_RNA) where: Base-Base interactions energy: -521.691 where: short stacking energy: -239.562 Base-Backbone interact. energy: -1.567 local terms energy: -247.602820 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -67.671 Dist. restrs. and SS energy: 0.000 (S_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: 173 Temperature: 1.000000 Total energy: -758.195752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.195752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.195752 (E_RNA) where: Base-Base interactions energy: -527.226 where: short stacking energy: -255.556 Base-Backbone interact. energy: -0.038 local terms energy: -230.932121 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -37.614 flat angles C4'-P-C4' energy: -56.710 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -70.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -697.677459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.677459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.677459 (E_RNA) where: Base-Base interactions energy: -495.429 where: short stacking energy: -206.712 Base-Backbone interact. energy: 1.462 local terms energy: -203.709679 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -55.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -622.972054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.972054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.972054 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -177.855 Base-Backbone interact. energy: -1.322 local terms energy: -194.750274 where: bonds (distance) C4'-P energy: -43.636 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -33.501 Dist. restrs. and SS energy: 0.000 (S_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: 173 Temperature: 1.150000 Total energy: -631.047897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.047897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.047897 (E_RNA) where: Base-Base interactions energy: -419.808 where: short stacking energy: -176.855 Base-Backbone interact. energy: 0.318 local terms energy: -211.558411 where: bonds (distance) C4'-P energy: -36.875 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -598.483831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.483831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.483831 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -182.347 Base-Backbone interact. energy: -0.359 local terms energy: -203.967592 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -37.224 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -408.001051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.001051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.001051 (E_RNA) where: Base-Base interactions energy: -247.466 where: short stacking energy: -111.283 Base-Backbone interact. energy: -1.121 local terms energy: -159.414058 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -368.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.719764 (E_RNA) where: Base-Base interactions energy: -210.895 where: short stacking energy: -106.148 Base-Backbone interact. energy: -0.718 local terms energy: -157.106420 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -312.955314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955314 (E_RNA) where: Base-Base interactions energy: -161.800 where: short stacking energy: -86.217 Base-Backbone interact. energy: 1.099 local terms energy: -152.254141 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -811.680489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.680489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.680489 (E_RNA) where: Base-Base interactions energy: -553.210 where: short stacking energy: -252.695 Base-Backbone interact. energy: -0.918 local terms energy: -257.552590 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -39.571 tors. eta vs tors. theta energy: -64.439 Dist. restrs. and SS energy: 0.000 (S_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: 174 Temperature: 0.950000 Total energy: -780.103786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.103786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.103786 (E_RNA) where: Base-Base interactions energy: -519.771 where: short stacking energy: -242.681 Base-Backbone interact. energy: -2.070 local terms energy: -258.262714 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -49.251 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -773.729956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.729956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.729956 (E_RNA) where: Base-Base interactions energy: -532.027 where: short stacking energy: -242.858 Base-Backbone interact. energy: -1.027 local terms energy: -240.676081 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -69.290 Dist. restrs. and SS energy: 0.000 (S_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: 174 Temperature: 1.050000 Total energy: -707.714848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.714848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.714848 (E_RNA) where: Base-Base interactions energy: -484.841 where: short stacking energy: -208.997 Base-Backbone interact. energy: -0.571 local terms energy: -222.303567 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -653.952732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.952732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.952732 (E_RNA) where: Base-Base interactions energy: -449.525 where: short stacking energy: -186.817 Base-Backbone interact. energy: 2.729 local terms energy: -207.156232 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -605.047929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.047929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.047929 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -185.599 Base-Backbone interact. energy: 1.835 local terms energy: -208.231831 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -45.872 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -598.753419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.753419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.753419 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -180.342 Base-Backbone interact. energy: -0.317 local terms energy: -198.234881 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -405.923091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.923091 (E_RNA) where: Base-Base interactions energy: -236.528 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.182 local terms energy: -169.212911 where: bonds (distance) C4'-P energy: -53.777 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -374.488754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.488754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.488754 (E_RNA) where: Base-Base interactions energy: -220.998 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.767 local terms energy: -152.723838 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -298.075913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.075913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.075913 (E_RNA) where: Base-Base interactions energy: -150.047 where: short stacking energy: -96.069 Base-Backbone interact. energy: 1.550 local terms energy: -149.579064 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -40.417 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -808.667698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.667698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.667698 (E_RNA) where: Base-Base interactions energy: -534.019 where: short stacking energy: -258.014 Base-Backbone interact. energy: -0.813 local terms energy: -273.835944 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -48.634 tors. eta vs tors. theta energy: -75.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -784.962497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.962497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.962497 (E_RNA) where: Base-Base interactions energy: -533.635 where: short stacking energy: -253.898 Base-Backbone interact. energy: -0.537 local terms energy: -250.790248 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -76.440 Dist. restrs. and SS energy: 0.000 (S_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: 175 Temperature: 1.000000 Total energy: -771.977205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.977205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.977205 (E_RNA) where: Base-Base interactions energy: -527.654 where: short stacking energy: -246.579 Base-Backbone interact. energy: -0.323 local terms energy: -243.999368 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -44.948 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -723.173009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.173009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.173009 (E_RNA) where: Base-Base interactions energy: -498.345 where: short stacking energy: -218.124 Base-Backbone interact. energy: -0.269 local terms energy: -224.559199 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -641.844975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.844975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.844975 (E_RNA) where: Base-Base interactions energy: -448.131 where: short stacking energy: -199.672 Base-Backbone interact. energy: 2.043 local terms energy: -195.757267 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -48.826 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -644.558384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.558384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.558384 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -194.938 Base-Backbone interact. energy: -0.164 local terms energy: -215.283974 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -571.584209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.584209 (E_RNA) where: Base-Base interactions energy: -390.589 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.694 local terms energy: -180.300903 where: bonds (distance) C4'-P energy: -35.917 bonds (distance) P-C4' energy: -46.807 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -316.302396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.302396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.302396 (E_RNA) where: Base-Base interactions energy: -164.985 where: short stacking energy: -95.920 Base-Backbone interact. energy: -0.168 local terms energy: -151.149233 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -409.024200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.024200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.024200 (E_RNA) where: Base-Base interactions energy: -257.176 where: short stacking energy: -115.105 Base-Backbone interact. energy: 3.017 local terms energy: -154.865263 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -290.887097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.887097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.887097 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -83.879 Base-Backbone interact. energy: 1.959 local terms energy: -151.231738 where: bonds (distance) C4'-P energy: -48.260 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -10.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -809.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.819444 (E_RNA) where: Base-Base interactions energy: -547.057 where: short stacking energy: -255.330 Base-Backbone interact. energy: -3.002 local terms energy: -259.759901 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -50.553 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -67.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -771.521098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.521098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.521098 (E_RNA) where: Base-Base interactions energy: -515.175 where: short stacking energy: -236.334 Base-Backbone interact. energy: -0.854 local terms energy: -255.491605 where: bonds (distance) C4'-P energy: -43.084 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -53.738 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -64.203 Dist. restrs. and SS energy: 0.000 (S_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: 176 Temperature: 1.000000 Total energy: -742.075983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.075983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.075983 (E_RNA) where: Base-Base interactions energy: -511.196 where: short stacking energy: -218.246 Base-Backbone interact. energy: 0.426 local terms energy: -231.306024 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -48.569 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -58.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -719.273649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.273649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.273649 (E_RNA) where: Base-Base interactions energy: -490.048 where: short stacking energy: -210.438 Base-Backbone interact. energy: -1.511 local terms energy: -227.714496 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -662.377751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.377751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.377751 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -201.258 Base-Backbone interact. energy: 0.753 local terms energy: -221.559544 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -612.103125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.103125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103125 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -182.764 Base-Backbone interact. energy: -0.656 local terms energy: -187.365988 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -557.106166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.106166 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.780 local terms energy: -204.453716 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -53.197 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -29.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -324.438507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.438507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.438507 (E_RNA) where: Base-Base interactions energy: -168.188 where: short stacking energy: -114.724 Base-Backbone interact. energy: 0.280 local terms energy: -156.531013 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -386.796533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.796533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.796533 (E_RNA) where: Base-Base interactions energy: -222.119 where: short stacking energy: -107.327 Base-Backbone interact. energy: 0.104 local terms energy: -164.781171 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -295.017638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.017638 (E_RNA) where: Base-Base interactions energy: -150.663 where: short stacking energy: -69.734 Base-Backbone interact. energy: -2.701 local terms energy: -141.653598 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -808.557241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.557241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.557241 (E_RNA) where: Base-Base interactions energy: -554.434 where: short stacking energy: -256.933 Base-Backbone interact. energy: -1.235 local terms energy: -252.888157 where: bonds (distance) C4'-P energy: -38.718 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 0.950000 Total energy: -798.687722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.687722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.687722 (E_RNA) where: Base-Base interactions energy: -534.233 where: short stacking energy: -238.157 Base-Backbone interact. energy: 0.148 local terms energy: -264.602540 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -60.199 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -73.834 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.000000 Total energy: -747.224529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.224529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.224529 (E_RNA) where: Base-Base interactions energy: -514.379 where: short stacking energy: -230.702 Base-Backbone interact. energy: -0.578 local terms energy: -232.266808 where: bonds (distance) C4'-P energy: -38.845 bonds (distance) P-C4' energy: -53.915 flat angles C4'-P-C4' energy: -55.215 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -715.128398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.128398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.128398 (E_RNA) where: Base-Base interactions energy: -487.027 where: short stacking energy: -225.412 Base-Backbone interact. energy: -1.777 local terms energy: -226.325122 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -62.096 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.100000 Total energy: -672.776447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.776447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.776447 (E_RNA) where: Base-Base interactions energy: -449.763 where: short stacking energy: -203.394 Base-Backbone interact. energy: -1.996 local terms energy: -221.017026 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.000 (S_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: 177 Temperature: 1.150000 Total energy: -650.849700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.849700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.849700 (E_RNA) where: Base-Base interactions energy: -440.121 where: short stacking energy: -203.535 Base-Backbone interact. energy: -0.392 local terms energy: -210.336115 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -27.896 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -566.753985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.753985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.753985 (E_RNA) where: Base-Base interactions energy: -355.377 where: short stacking energy: -151.706 Base-Backbone interact. energy: -2.171 local terms energy: -209.205277 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -396.387533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.387533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.387533 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -108.533 Base-Backbone interact. energy: -0.979 local terms energy: -155.899312 where: bonds (distance) C4'-P energy: -35.382 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -29.838 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -335.867771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.867771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.867771 (E_RNA) where: Base-Base interactions energy: -187.249 where: short stacking energy: -89.485 Base-Backbone interact. energy: -2.489 local terms energy: -146.130010 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -282.600093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.600093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.600093 (E_RNA) where: Base-Base interactions energy: -142.847 where: short stacking energy: -84.646 Base-Backbone interact. energy: -1.109 local terms energy: -138.643606 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -4.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -811.118471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.118471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.118471 (E_RNA) where: Base-Base interactions energy: -541.266 where: short stacking energy: -251.536 Base-Backbone interact. energy: -2.084 local terms energy: -267.768345 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -54.144 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 0.950000 Total energy: -778.433423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.433423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.433423 (E_RNA) where: Base-Base interactions energy: -519.088 where: short stacking energy: -244.556 Base-Backbone interact. energy: -1.400 local terms energy: -257.945614 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -46.366 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -68.460 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.000000 Total energy: -763.626102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.626102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.626102 (E_RNA) where: Base-Base interactions energy: -508.024 where: short stacking energy: -228.379 Base-Backbone interact. energy: -0.647 local terms energy: -254.954218 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -68.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -709.866000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.866000 (E_RNA) where: Base-Base interactions energy: -484.201 where: short stacking energy: -212.829 Base-Backbone interact. energy: -1.051 local terms energy: -224.614778 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -53.703 Dist. restrs. and SS energy: 0.000 (S_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: 178 Temperature: 1.100000 Total energy: -685.594658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.594658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.594658 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -203.360 Base-Backbone interact. energy: -0.151 local terms energy: -244.062627 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -57.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -672.484009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.484009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.484009 (E_RNA) where: Base-Base interactions energy: -452.575 where: short stacking energy: -205.980 Base-Backbone interact. energy: -1.338 local terms energy: -218.570355 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -594.830305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830305 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -163.820 Base-Backbone interact. energy: 0.209 local terms energy: -195.797206 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -440.559036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559036 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -118.111 Base-Backbone interact. energy: 0.020 local terms energy: -197.950593 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -314.603381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.603381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603381 (E_RNA) where: Base-Base interactions energy: -185.162 where: short stacking energy: -107.053 Base-Backbone interact. energy: -1.414 local terms energy: -128.027159 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -325.692672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.692672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.692672 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -87.764 Base-Backbone interact. energy: 0.799 local terms energy: -154.646255 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -6.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -814.588922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.588922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.588922 (E_RNA) where: Base-Base interactions energy: -550.258 where: short stacking energy: -248.487 Base-Backbone interact. energy: -3.023 local terms energy: -261.307310 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -48.863 flat angles C4'-P-C4' energy: -57.487 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -70.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -803.101851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.101851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.101851 (E_RNA) where: Base-Base interactions energy: -550.196 where: short stacking energy: -245.475 Base-Backbone interact. energy: -0.352 local terms energy: -252.554173 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.000000 Total energy: -749.101667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.101667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.101667 (E_RNA) where: Base-Base interactions energy: -512.911 where: short stacking energy: -224.713 Base-Backbone interact. energy: -1.841 local terms energy: -234.349946 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -61.629 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.050000 Total energy: -706.910472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.910472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.910472 (E_RNA) where: Base-Base interactions energy: -489.035 where: short stacking energy: -226.865 Base-Backbone interact. energy: -0.119 local terms energy: -217.756785 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -52.633 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.100000 Total energy: -656.960174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.960174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.960174 (E_RNA) where: Base-Base interactions energy: -435.912 where: short stacking energy: -204.204 Base-Backbone interact. energy: 1.571 local terms energy: -222.619997 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -652.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.299634 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.884 local terms energy: -213.376235 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -49.106 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_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: 179 Temperature: 1.200000 Total energy: -623.693765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.693765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693765 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -188.975 Base-Backbone interact. energy: 0.916 local terms energy: -194.182544 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -472.011089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.011089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011089 (E_RNA) where: Base-Base interactions energy: -287.103 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.343 local terms energy: -184.565511 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -303.898447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.898447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.898447 (E_RNA) where: Base-Base interactions energy: -159.091 where: short stacking energy: -93.891 Base-Backbone interact. energy: 1.785 local terms energy: -146.591733 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -288.711087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.711087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.711087 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -88.023 Base-Backbone interact. energy: -0.224 local terms energy: -129.683966 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -42.685 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -0.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -810.239132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.239132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.239132 (E_RNA) where: Base-Base interactions energy: -549.349 where: short stacking energy: -253.424 Base-Backbone interact. energy: -1.389 local terms energy: -259.501520 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -72.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -800.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.512857 (E_RNA) where: Base-Base interactions energy: -527.422 where: short stacking energy: -236.525 Base-Backbone interact. energy: 2.484 local terms energy: -275.574240 where: bonds (distance) C4'-P energy: -54.442 bonds (distance) P-C4' energy: -58.320 flat angles C4'-P-C4' energy: -57.093 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -67.286 Dist. restrs. and SS energy: 0.000 (S_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: 180 Temperature: 1.000000 Total energy: -756.442319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.442319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.442319 (E_RNA) where: Base-Base interactions energy: -502.797 where: short stacking energy: -230.694 Base-Backbone interact. energy: -1.843 local terms energy: -251.802694 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -41.920 tors. eta vs tors. theta energy: -64.516 Dist. restrs. and SS energy: 0.000 (S_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: 180 Temperature: 1.050000 Total energy: -705.416549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.416549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.416549 (E_RNA) where: Base-Base interactions energy: -469.775 where: short stacking energy: -226.487 Base-Backbone interact. energy: 0.025 local terms energy: -235.666260 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: 0.000 (S_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: 180 Temperature: 1.100000 Total energy: -650.380241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.380241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.380241 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -193.363 Base-Backbone interact. energy: -0.583 local terms energy: -224.985524 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -665.333276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.333276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.333276 (E_RNA) where: Base-Base interactions energy: -456.786 where: short stacking energy: -192.888 Base-Backbone interact. energy: -0.906 local terms energy: -207.641425 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.000 (S_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: 180 Temperature: 1.200000 Total energy: -615.434857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434857 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -188.932 Base-Backbone interact. energy: -1.716 local terms energy: -200.730728 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -469.875952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.875952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875952 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -126.793 Base-Backbone interact. energy: 3.543 local terms energy: -167.068757 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -297.429885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.429885 (E_RNA) where: Base-Base interactions energy: -151.383 where: short stacking energy: -84.444 Base-Backbone interact. energy: -3.430 local terms energy: -142.616893 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -334.576567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576567 (E_RNA) where: Base-Base interactions energy: -175.078 where: short stacking energy: -82.561 Base-Backbone interact. energy: 1.328 local terms energy: -160.826604 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -33.791 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -13.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -827.083505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.083505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.083505 (E_RNA) where: Base-Base interactions energy: -571.210 where: short stacking energy: -272.163 Base-Backbone interact. energy: -1.542 local terms energy: -254.331234 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -75.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -790.163590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.163590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.163590 (E_RNA) where: Base-Base interactions energy: -536.719 where: short stacking energy: -240.361 Base-Backbone interact. energy: -0.768 local terms energy: -252.677066 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -73.630 Dist. restrs. and SS energy: 0.000 (S_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: 181 Temperature: 1.000000 Total energy: -756.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.446624 (E_RNA) where: Base-Base interactions energy: -510.513 where: short stacking energy: -225.862 Base-Backbone interact. energy: -1.110 local terms energy: -244.823500 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: 0.000 (S_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: 181 Temperature: 1.050000 Total energy: -683.218982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.218982 (E_RNA) where: Base-Base interactions energy: -453.946 where: short stacking energy: -187.970 Base-Backbone interact. energy: -0.430 local terms energy: -228.842556 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -40.573 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -696.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.743424 (E_RNA) where: Base-Base interactions energy: -462.180 where: short stacking energy: -199.897 Base-Backbone interact. energy: -0.966 local terms energy: -233.596796 where: bonds (distance) C4'-P energy: -54.022 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -37.859 tors. eta vs tors. theta energy: -52.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -681.391263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.391263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.391263 (E_RNA) where: Base-Base interactions energy: -480.635 where: short stacking energy: -211.473 Base-Backbone interact. energy: 0.649 local terms energy: -201.405854 where: bonds (distance) C4'-P energy: -36.621 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_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: 181 Temperature: 1.200000 Total energy: -601.172503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.172503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172503 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -168.326 Base-Backbone interact. energy: -1.651 local terms energy: -195.322915 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -34.886 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -395.740258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.740258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.740258 (E_RNA) where: Base-Base interactions energy: -215.514 where: short stacking energy: -92.634 Base-Backbone interact. energy: 0.023 local terms energy: -180.249725 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -41.578 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -10.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -454.827636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.827636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.827636 (E_RNA) where: Base-Base interactions energy: -273.724 where: short stacking energy: -129.638 Base-Backbone interact. energy: -0.919 local terms energy: -180.184775 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -324.519464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.519464 (E_RNA) where: Base-Base interactions energy: -181.041 where: short stacking energy: -84.764 Base-Backbone interact. energy: 0.434 local terms energy: -143.912130 where: bonds (distance) C4'-P energy: -37.417 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -830.124695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.124695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.124695 (E_RNA) where: Base-Base interactions energy: -581.005 where: short stacking energy: -253.730 Base-Backbone interact. energy: -0.930 local terms energy: -248.190351 where: bonds (distance) C4'-P energy: -39.137 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -55.282 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -780.666914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.666914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.666914 (E_RNA) where: Base-Base interactions energy: -525.230 where: short stacking energy: -233.881 Base-Backbone interact. energy: -0.866 local terms energy: -254.571172 where: bonds (distance) C4'-P energy: -51.028 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -755.002350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.002350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.002350 (E_RNA) where: Base-Base interactions energy: -511.150 where: short stacking energy: -236.781 Base-Backbone interact. energy: -0.546 local terms energy: -243.305574 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -65.879 Dist. restrs. and SS energy: 0.000 (S_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: 182 Temperature: 1.050000 Total energy: -725.998627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.998627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.998627 (E_RNA) where: Base-Base interactions energy: -490.501 where: short stacking energy: -208.881 Base-Backbone interact. energy: 2.156 local terms energy: -237.654193 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -55.903 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -677.085468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.085468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.085468 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -200.136 Base-Backbone interact. energy: -3.544 local terms energy: -229.278723 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -39.589 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -39.075 tors. eta vs tors. theta energy: -54.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -675.277533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.277533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.277533 (E_RNA) where: Base-Base interactions energy: -469.010 where: short stacking energy: -193.078 Base-Backbone interact. energy: -0.871 local terms energy: -205.396195 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_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: 182 Temperature: 1.200000 Total energy: -619.853547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.853547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.853547 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -192.172 Base-Backbone interact. energy: -0.724 local terms energy: -204.446883 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -391.729125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.729125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.729125 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -121.879 Base-Backbone interact. energy: -0.924 local terms energy: -164.870027 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -424.558827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.558827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.558827 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -125.901 Base-Backbone interact. energy: -0.470 local terms energy: -160.026371 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -34.512 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -18.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -290.938242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.938242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.938242 (E_RNA) where: Base-Base interactions energy: -151.088 where: short stacking energy: -85.257 Base-Backbone interact. energy: 0.796 local terms energy: -140.645294 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -42.166 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -29.448 tors. eta vs tors. theta energy: -2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -819.406657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.406657 (E_RNA) where: Base-Base interactions energy: -561.731 where: short stacking energy: -251.744 Base-Backbone interact. energy: -1.989 local terms energy: -255.686354 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -41.739 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -759.533369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.533369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.533369 (E_RNA) where: Base-Base interactions energy: -520.501 where: short stacking energy: -220.835 Base-Backbone interact. energy: 2.324 local terms energy: -241.356056 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -54.657 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -58.062 Dist. restrs. and SS energy: 0.000 (S_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: 183 Temperature: 1.000000 Total energy: -741.341558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.341558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.341558 (E_RNA) where: Base-Base interactions energy: -494.879 where: short stacking energy: -238.272 Base-Backbone interact. energy: -1.651 local terms energy: -244.811347 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -46.815 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -717.981286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.981286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.981286 (E_RNA) where: Base-Base interactions energy: -513.833 where: short stacking energy: -219.453 Base-Backbone interact. energy: -0.250 local terms energy: -203.898029 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -722.456642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.456642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.456642 (E_RNA) where: Base-Base interactions energy: -507.222 where: short stacking energy: -198.321 Base-Backbone interact. energy: 0.451 local terms energy: -215.684958 where: bonds (distance) C4'-P energy: -38.993 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -54.433 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -643.378477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.378477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.378477 (E_RNA) where: Base-Base interactions energy: -449.582 where: short stacking energy: -200.175 Base-Backbone interact. energy: -3.145 local terms energy: -190.651073 where: bonds (distance) C4'-P energy: -37.478 bonds (distance) P-C4' energy: -38.103 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 0.000 (S_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: 183 Temperature: 1.200000 Total energy: -655.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.753576 (E_RNA) where: Base-Base interactions energy: -465.625 where: short stacking energy: -201.886 Base-Backbone interact. energy: -0.703 local terms energy: -189.425518 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -389.818318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818318 (E_RNA) where: Base-Base interactions energy: -224.036 where: short stacking energy: -111.395 Base-Backbone interact. energy: 0.175 local terms energy: -165.956727 where: bonds (distance) C4'-P energy: -37.333 bonds (distance) P-C4' energy: -43.762 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -400.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896285 (E_RNA) where: Base-Base interactions energy: -255.587 where: short stacking energy: -128.921 Base-Backbone interact. energy: 0.976 local terms energy: -146.284929 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -8.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -297.980639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.980639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.980639 (E_RNA) where: Base-Base interactions energy: -148.579 where: short stacking energy: -92.230 Base-Backbone interact. energy: 0.733 local terms energy: -150.134539 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -808.794521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.794521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.794521 (E_RNA) where: Base-Base interactions energy: -549.020 where: short stacking energy: -248.162 Base-Backbone interact. energy: -1.003 local terms energy: -258.771472 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -43.550 tors. eta vs tors. theta energy: -70.564 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 0.950000 Total energy: -813.287695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.287695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.287695 (E_RNA) where: Base-Base interactions energy: -555.707 where: short stacking energy: -248.398 Base-Backbone interact. energy: 0.198 local terms energy: -257.778802 where: bonds (distance) C4'-P energy: -50.270 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -57.315 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 1.000000 Total energy: -738.169331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.169331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.169331 (E_RNA) where: Base-Base interactions energy: -497.602 where: short stacking energy: -233.142 Base-Backbone interact. energy: 0.132 local terms energy: -240.699377 where: bonds (distance) C4'-P energy: -52.424 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -59.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -719.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.006672 (E_RNA) where: Base-Base interactions energy: -482.009 where: short stacking energy: -205.948 Base-Backbone interact. energy: -1.671 local terms energy: -235.326163 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 1.100000 Total energy: -663.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.762009 (E_RNA) where: Base-Base interactions energy: -443.566 where: short stacking energy: -184.926 Base-Backbone interact. energy: -0.883 local terms energy: -219.312686 where: bonds (distance) C4'-P energy: -41.374 bonds (distance) P-C4' energy: -51.908 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -632.356766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.356766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.356766 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -202.889 Base-Backbone interact. energy: 1.196 local terms energy: -196.276440 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_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: 184 Temperature: 1.200000 Total energy: -634.069424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.069424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.069424 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -176.333 Base-Backbone interact. energy: -0.252 local terms energy: -216.607617 where: bonds (distance) C4'-P energy: -44.247 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -41.111 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -416.320157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.320157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.320157 (E_RNA) where: Base-Base interactions energy: -234.408 where: short stacking energy: -104.500 Base-Backbone interact. energy: 2.240 local terms energy: -184.151459 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -390.313273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.313273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.313273 (E_RNA) where: Base-Base interactions energy: -220.843 where: short stacking energy: -108.751 Base-Backbone interact. energy: 0.170 local terms energy: -169.640325 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -41.917 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -273.701700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.701700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.701700 (E_RNA) where: Base-Base interactions energy: -140.467 where: short stacking energy: -81.401 Base-Backbone interact. energy: 3.964 local terms energy: -137.198014 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -801.817738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.817738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.817738 (E_RNA) where: Base-Base interactions energy: -546.387 where: short stacking energy: -258.676 Base-Backbone interact. energy: -0.875 local terms energy: -254.556037 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -72.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -801.213689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.213689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.213689 (E_RNA) where: Base-Base interactions energy: -550.312 where: short stacking energy: -251.440 Base-Backbone interact. energy: -0.650 local terms energy: -250.251388 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -45.723 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -70.975 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.000000 Total energy: -753.450566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.450566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.450566 (E_RNA) where: Base-Base interactions energy: -499.441 where: short stacking energy: -225.092 Base-Backbone interact. energy: 0.379 local terms energy: -254.388975 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -52.803 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.050000 Total energy: -672.728176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.728176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.728176 (E_RNA) where: Base-Base interactions energy: -449.837 where: short stacking energy: -190.102 Base-Backbone interact. energy: -1.101 local terms energy: -221.789497 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.000 (S_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: 185 Temperature: 1.100000 Total energy: -692.165511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.165511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.165511 (E_RNA) where: Base-Base interactions energy: -468.167 where: short stacking energy: -222.292 Base-Backbone interact. energy: -0.097 local terms energy: -223.901168 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -63.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -640.719449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.719449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.719449 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -188.186 Base-Backbone interact. energy: -0.770 local terms energy: -210.926228 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -39.012 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -55.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -614.528456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.528456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528456 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -164.732 Base-Backbone interact. energy: 0.244 local terms energy: -197.854615 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -46.069 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -421.185379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.185379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.185379 (E_RNA) where: Base-Base interactions energy: -245.932 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.095 local terms energy: -175.158149 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -39.165 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -18.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -384.618901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.618901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.618901 (E_RNA) where: Base-Base interactions energy: -225.431 where: short stacking energy: -116.646 Base-Backbone interact. energy: -0.131 local terms energy: -159.056877 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -295.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.728599 (E_RNA) where: Base-Base interactions energy: -155.843 where: short stacking energy: -68.972 Base-Backbone interact. energy: 0.713 local terms energy: -140.599167 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -35.558 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.900643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.900643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.900643 (E_RNA) where: Base-Base interactions energy: -551.648 where: short stacking energy: -256.800 Base-Backbone interact. energy: -0.780 local terms energy: -264.473010 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -71.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -761.919733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.919733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.919733 (E_RNA) where: Base-Base interactions energy: -508.882 where: short stacking energy: -236.361 Base-Backbone interact. energy: -0.554 local terms energy: -252.484400 where: bonds (distance) C4'-P energy: -42.284 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -70.570 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.000000 Total energy: -736.009171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.009171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.009171 (E_RNA) where: Base-Base interactions energy: -503.576 where: short stacking energy: -231.886 Base-Backbone interact. energy: 1.593 local terms energy: -234.025875 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -53.473 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -61.947 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.050000 Total energy: -704.995783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.995783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.995783 (E_RNA) where: Base-Base interactions energy: -480.832 where: short stacking energy: -216.012 Base-Backbone interact. energy: -0.557 local terms energy: -223.607007 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -47.125 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -31.205 tors. eta vs tors. theta energy: -59.318 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.100000 Total energy: -673.087434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.087434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.087434 (E_RNA) where: Base-Base interactions energy: -449.230 where: short stacking energy: -198.551 Base-Backbone interact. energy: 0.432 local terms energy: -224.289459 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -44.003 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 0.000 (S_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: 186 Temperature: 1.150000 Total energy: -617.560910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.560910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.560910 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -183.424 Base-Backbone interact. energy: -2.891 local terms energy: -194.019147 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -567.381938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.381938 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -168.397 Base-Backbone interact. energy: -1.429 local terms energy: -187.990885 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -380.619809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.619809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.619809 (E_RNA) where: Base-Base interactions energy: -243.918 where: short stacking energy: -122.375 Base-Backbone interact. energy: -0.462 local terms energy: -136.239256 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -392.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.100870 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -110.642 Base-Backbone interact. energy: -1.603 local terms energy: -165.546438 where: bonds (distance) C4'-P energy: -48.878 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -275.829467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.829467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.829467 (E_RNA) where: Base-Base interactions energy: -151.438 where: short stacking energy: -76.920 Base-Backbone interact. energy: 2.925 local terms energy: -127.316804 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: 10.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -822.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.063241 (E_RNA) where: Base-Base interactions energy: -566.387 where: short stacking energy: -250.732 Base-Backbone interact. energy: 0.517 local terms energy: -256.193594 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -73.467 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 0.950000 Total energy: -781.000646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.000646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.000646 (E_RNA) where: Base-Base interactions energy: -518.123 where: short stacking energy: -243.257 Base-Backbone interact. energy: -0.513 local terms energy: -262.364887 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -49.500 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -69.085 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.000000 Total energy: -763.900468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.900468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.900468 (E_RNA) where: Base-Base interactions energy: -506.436 where: short stacking energy: -228.321 Base-Backbone interact. energy: -1.557 local terms energy: -255.907149 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -59.446 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -67.204 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.050000 Total energy: -684.324468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.324468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.324468 (E_RNA) where: Base-Base interactions energy: -461.889 where: short stacking energy: -211.576 Base-Backbone interact. energy: 2.579 local terms energy: -225.014094 where: bonds (distance) C4'-P energy: -44.182 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_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: 187 Temperature: 1.100000 Total energy: -674.503877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.503877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.503877 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -196.632 Base-Backbone interact. energy: -0.974 local terms energy: -227.244274 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -62.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -609.273359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.273359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.273359 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -190.409 Base-Backbone interact. energy: -1.506 local terms energy: -203.668338 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -605.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.277029 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -160.731 Base-Backbone interact. energy: -2.368 local terms energy: -209.979492 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -397.259752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.259752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.259752 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.908 local terms energy: -172.143581 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -46.001 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -372.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.018121 (E_RNA) where: Base-Base interactions energy: -209.653 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.145 local terms energy: -162.219854 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -12.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -267.927337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927337 (E_RNA) where: Base-Base interactions energy: -142.754 where: short stacking energy: -84.313 Base-Backbone interact. energy: 0.140 local terms energy: -125.313445 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -813.647109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.647109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.647109 (E_RNA) where: Base-Base interactions energy: -545.162 where: short stacking energy: -238.945 Base-Backbone interact. energy: -0.254 local terms energy: -268.231132 where: bonds (distance) C4'-P energy: -52.530 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -56.612 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -70.472 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 0.950000 Total energy: -777.919932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.919932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.919932 (E_RNA) where: Base-Base interactions energy: -533.395 where: short stacking energy: -243.870 Base-Backbone interact. energy: 0.718 local terms energy: -245.242643 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 1.000000 Total energy: -764.818859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.818859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.818859 (E_RNA) where: Base-Base interactions energy: -502.247 where: short stacking energy: -232.743 Base-Backbone interact. energy: -0.903 local terms energy: -261.668791 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -57.156 flat angles P-C4'-P energy: -39.364 tors. eta vs tors. theta energy: -68.876 Dist. restrs. and SS energy: 0.000 (S_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: 188 Temperature: 1.050000 Total energy: -702.107412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.107412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.107412 (E_RNA) where: Base-Base interactions energy: -472.061 where: short stacking energy: -212.630 Base-Backbone interact. energy: -0.134 local terms energy: -229.911957 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -62.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -715.415950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.415950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.415950 (E_RNA) where: Base-Base interactions energy: -505.367 where: short stacking energy: -217.161 Base-Backbone interact. energy: -1.252 local terms energy: -208.796499 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -58.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -647.861656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.861656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.861656 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -201.684 Base-Backbone interact. energy: -0.862 local terms energy: -224.078131 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -55.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -638.615840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.615840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615840 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -181.181 Base-Backbone interact. energy: -1.023 local terms energy: -211.009503 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -404.242561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.242561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.242561 (E_RNA) where: Base-Base interactions energy: -224.817 where: short stacking energy: -127.040 Base-Backbone interact. energy: -0.810 local terms energy: -178.614734 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -38.287 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -419.455412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.455412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.455412 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -120.604 Base-Backbone interact. energy: -1.185 local terms energy: -153.469197 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -281.452624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.452624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.452624 (E_RNA) where: Base-Base interactions energy: -141.464 where: short stacking energy: -80.742 Base-Backbone interact. energy: -1.101 local terms energy: -138.887464 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -2.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -819.945968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.945968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.945968 (E_RNA) where: Base-Base interactions energy: -541.532 where: short stacking energy: -258.237 Base-Backbone interact. energy: -1.475 local terms energy: -276.938472 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -54.138 flat angles C4'-P-C4' energy: -57.669 flat angles P-C4'-P energy: -40.749 tors. eta vs tors. theta energy: -72.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -756.325465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.325465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.325465 (E_RNA) where: Base-Base interactions energy: -515.414 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.819 local terms energy: -239.092732 where: bonds (distance) C4'-P energy: -48.883 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -29.257 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.000 (S_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: 189 Temperature: 1.000000 Total energy: -754.187210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.187210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.187210 (E_RNA) where: Base-Base interactions energy: -503.093 where: short stacking energy: -211.246 Base-Backbone interact. energy: 0.041 local terms energy: -251.135203 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -52.026 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -714.935485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.935485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.935485 (E_RNA) where: Base-Base interactions energy: -478.218 where: short stacking energy: -218.730 Base-Backbone interact. energy: 0.659 local terms energy: -237.376315 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.000 (S_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: 189 Temperature: 1.100000 Total energy: -700.292350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.292350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.292350 (E_RNA) where: Base-Base interactions energy: -450.847 where: short stacking energy: -227.549 Base-Backbone interact. energy: 0.297 local terms energy: -249.742435 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -631.531461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.531461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.531461 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -188.283 Base-Backbone interact. energy: -3.861 local terms energy: -201.919389 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -613.284271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.284271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.284271 (E_RNA) where: Base-Base interactions energy: -397.593 where: short stacking energy: -167.435 Base-Backbone interact. energy: -0.956 local terms energy: -214.734642 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -40.397 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -428.064593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.064593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.064593 (E_RNA) where: Base-Base interactions energy: -258.000 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.661 local terms energy: -169.403014 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -427.519469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.519469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.519469 (E_RNA) where: Base-Base interactions energy: -266.054 where: short stacking energy: -113.256 Base-Backbone interact. energy: -1.614 local terms energy: -159.852143 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -278.243696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.243696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.243696 (E_RNA) where: Base-Base interactions energy: -138.905 where: short stacking energy: -74.497 Base-Backbone interact. energy: 0.826 local terms energy: -140.164765 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -35.202 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.115979 (E_RNA) where: Base-Base interactions energy: -558.567 where: short stacking energy: -261.156 Base-Backbone interact. energy: -1.254 local terms energy: -256.294487 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -57.659 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 0.950000 Total energy: -778.182210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.182210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.182210 (E_RNA) where: Base-Base interactions energy: -528.204 where: short stacking energy: -226.886 Base-Backbone interact. energy: -3.764 local terms energy: -246.214847 where: bonds (distance) C4'-P energy: -43.216 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -51.546 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -69.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -740.966783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.966783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.966783 (E_RNA) where: Base-Base interactions energy: -523.470 where: short stacking energy: -215.097 Base-Backbone interact. energy: -0.685 local terms energy: -216.811875 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.050000 Total energy: -764.113758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.113758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.113758 (E_RNA) where: Base-Base interactions energy: -520.534 where: short stacking energy: -237.315 Base-Backbone interact. energy: 1.164 local terms energy: -244.744190 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.100000 Total energy: -672.820887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.820887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.820887 (E_RNA) where: Base-Base interactions energy: -464.891 where: short stacking energy: -212.435 Base-Backbone interact. energy: 3.616 local terms energy: -211.544960 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -41.768 flat angles C4'-P-C4' energy: -46.017 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -59.753 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.150000 Total energy: -645.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.728982 (E_RNA) where: Base-Base interactions energy: -421.139 where: short stacking energy: -197.056 Base-Backbone interact. energy: -1.102 local terms energy: -223.488496 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -54.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -573.853061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.853061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853061 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -170.629 Base-Backbone interact. energy: 0.544 local terms energy: -173.546758 where: bonds (distance) C4'-P energy: -35.155 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -32.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -449.629347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.629347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.629347 (E_RNA) where: Base-Base interactions energy: -272.901 where: short stacking energy: -133.463 Base-Backbone interact. energy: -1.672 local terms energy: -175.056330 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -39.714 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -407.129061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.129061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.129061 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.634 local terms energy: -157.969867 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -20.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -297.444334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444334 (E_RNA) where: Base-Base interactions energy: -149.604 where: short stacking energy: -79.350 Base-Backbone interact. energy: 4.927 local terms energy: -152.767483 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -46.208 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -1.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -809.531536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.531536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.531536 (E_RNA) where: Base-Base interactions energy: -561.026 where: short stacking energy: -264.389 Base-Backbone interact. energy: -0.564 local terms energy: -247.941748 where: bonds (distance) C4'-P energy: -45.246 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -765.624976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.624976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.624976 (E_RNA) where: Base-Base interactions energy: -521.245 where: short stacking energy: -251.661 Base-Backbone interact. energy: -1.378 local terms energy: -243.001368 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -766.400401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.400401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.400401 (E_RNA) where: Base-Base interactions energy: -532.890 where: short stacking energy: -212.532 Base-Backbone interact. energy: -1.365 local terms energy: -232.146026 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -53.130 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -34.223 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.050000 Total energy: -726.031597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.031597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.031597 (E_RNA) where: Base-Base interactions energy: -498.897 where: short stacking energy: -215.162 Base-Backbone interact. energy: -0.316 local terms energy: -226.818321 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -61.252 Dist. restrs. and SS energy: 0.000 (S_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: 191 Temperature: 1.100000 Total energy: -649.385745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.385745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.385745 (E_RNA) where: Base-Base interactions energy: -451.386 where: short stacking energy: -205.482 Base-Backbone interact. energy: 1.788 local terms energy: -199.787387 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -40.542 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -666.037411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.037411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.037411 (E_RNA) where: Base-Base interactions energy: -453.659 where: short stacking energy: -199.913 Base-Backbone interact. energy: 0.090 local terms energy: -212.467849 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -51.760 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -53.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -581.217422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.217422 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -170.920 Base-Backbone interact. energy: -1.780 local terms energy: -179.986710 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -431.605875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.605875 (E_RNA) where: Base-Base interactions energy: -243.168 where: short stacking energy: -129.910 Base-Backbone interact. energy: 0.772 local terms energy: -189.210314 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -44.377 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -420.917179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.917179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.917179 (E_RNA) where: Base-Base interactions energy: -246.301 where: short stacking energy: -117.750 Base-Backbone interact. energy: -0.138 local terms energy: -174.477823 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -39.910 flat angles C4'-P-C4' energy: -40.691 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -276.946049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.946049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.946049 (E_RNA) where: Base-Base interactions energy: -144.280 where: short stacking energy: -75.134 Base-Backbone interact. energy: -0.868 local terms energy: -131.797941 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -8.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -808.957459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.957459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.957459 (E_RNA) where: Base-Base interactions energy: -552.050 where: short stacking energy: -247.710 Base-Backbone interact. energy: -0.783 local terms energy: -256.124116 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -766.648317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.648317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.648317 (E_RNA) where: Base-Base interactions energy: -517.210 where: short stacking energy: -226.779 Base-Backbone interact. energy: -1.566 local terms energy: -247.871807 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -732.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.752904 (E_RNA) where: Base-Base interactions energy: -521.302 where: short stacking energy: -206.384 Base-Backbone interact. energy: -1.994 local terms energy: -209.457115 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -52.153 Dist. restrs. and SS energy: 0.000 (S_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: 192 Temperature: 1.050000 Total energy: -720.343052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.343052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.343052 (E_RNA) where: Base-Base interactions energy: -495.472 where: short stacking energy: -220.752 Base-Backbone interact. energy: 2.157 local terms energy: -227.027661 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -47.401 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -61.295 Dist. restrs. and SS energy: 0.000 (S_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: 192 Temperature: 1.100000 Total energy: -699.842589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.842589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.842589 (E_RNA) where: Base-Base interactions energy: -473.467 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.350 local terms energy: -226.025773 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -53.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -646.953956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.953956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.953956 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -188.545 Base-Backbone interact. energy: -0.939 local terms energy: -193.021972 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -29.919 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -570.990218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990218 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -162.973 Base-Backbone interact. energy: 0.382 local terms energy: -177.426214 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -39.634 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -427.808919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.808919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.808919 (E_RNA) where: Base-Base interactions energy: -250.227 where: short stacking energy: -135.320 Base-Backbone interact. energy: -1.823 local terms energy: -175.759603 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -433.754527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.754527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.754527 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -120.753 Base-Backbone interact. energy: -1.357 local terms energy: -167.373150 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -272.193013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193013 (E_RNA) where: Base-Base interactions energy: -155.288 where: short stacking energy: -94.041 Base-Backbone interact. energy: 1.214 local terms energy: -118.119664 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -811.866912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.866912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.866912 (E_RNA) where: Base-Base interactions energy: -555.225 where: short stacking energy: -258.954 Base-Backbone interact. energy: -0.040 local terms energy: -256.601724 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -48.896 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -68.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -766.733718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.733718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.733718 (E_RNA) where: Base-Base interactions energy: -523.630 where: short stacking energy: -240.273 Base-Backbone interact. energy: -0.781 local terms energy: -242.322867 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -49.840 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -60.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -767.807649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.807649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.807649 (E_RNA) where: Base-Base interactions energy: -529.932 where: short stacking energy: -241.080 Base-Backbone interact. energy: 0.700 local terms energy: -238.575655 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -64.507 Dist. restrs. and SS energy: 0.000 (S_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: 193 Temperature: 1.050000 Total energy: -735.178920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.178920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.178920 (E_RNA) where: Base-Base interactions energy: -499.046 where: short stacking energy: -217.746 Base-Backbone interact. energy: -1.016 local terms energy: -235.116912 where: bonds (distance) C4'-P energy: -36.628 bonds (distance) P-C4' energy: -56.013 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -61.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -698.227358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.227358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.227358 (E_RNA) where: Base-Base interactions energy: -470.620 where: short stacking energy: -214.333 Base-Backbone interact. energy: -0.602 local terms energy: -227.004729 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -48.813 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -646.566198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.566198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.566198 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -186.911 Base-Backbone interact. energy: -1.180 local terms energy: -210.053774 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -46.870 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -548.988712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988712 (E_RNA) where: Base-Base interactions energy: -359.632 where: short stacking energy: -159.638 Base-Backbone interact. energy: -3.333 local terms energy: -186.024100 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -45.233 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -433.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507110 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -109.179 Base-Backbone interact. energy: -2.420 local terms energy: -166.651838 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -17.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -404.339222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.339222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.339222 (E_RNA) where: Base-Base interactions energy: -250.878 where: short stacking energy: -129.753 Base-Backbone interact. energy: 0.083 local terms energy: -153.544120 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -36.984 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -296.075451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.075451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.075451 (E_RNA) where: Base-Base interactions energy: -144.953 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.244 local terms energy: -150.878562 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -822.158399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.158399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.158399 (E_RNA) where: Base-Base interactions energy: -556.560 where: short stacking energy: -253.089 Base-Backbone interact. energy: -1.431 local terms energy: -264.168052 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -43.734 tors. eta vs tors. theta energy: -68.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -789.577513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.577513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.577513 (E_RNA) where: Base-Base interactions energy: -546.660 where: short stacking energy: -244.201 Base-Backbone interact. energy: -1.677 local terms energy: -241.240723 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -46.638 flat angles P-C4'-P energy: -33.310 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -763.426314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.426314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.426314 (E_RNA) where: Base-Base interactions energy: -525.968 where: short stacking energy: -219.465 Base-Backbone interact. energy: -2.019 local terms energy: -235.439075 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -59.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -746.026254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.026254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.026254 (E_RNA) where: Base-Base interactions energy: -510.878 where: short stacking energy: -220.123 Base-Backbone interact. energy: -0.344 local terms energy: -234.803742 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -62.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -708.789823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.789823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.789823 (E_RNA) where: Base-Base interactions energy: -493.294 where: short stacking energy: -198.956 Base-Backbone interact. energy: -0.979 local terms energy: -214.517185 where: bonds (distance) C4'-P energy: -49.281 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -627.465225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.465225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465225 (E_RNA) where: Base-Base interactions energy: -425.074 where: short stacking energy: -193.953 Base-Backbone interact. energy: 0.663 local terms energy: -203.053781 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -540.801968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801968 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -144.740 Base-Backbone interact. energy: -0.501 local terms energy: -175.438447 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -38.296 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -439.736847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.736847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.736847 (E_RNA) where: Base-Base interactions energy: -268.047 where: short stacking energy: -126.128 Base-Backbone interact. energy: -0.709 local terms energy: -170.980555 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -38.323 flat angles P-C4'-P energy: -33.998 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -397.308287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.308287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308287 (E_RNA) where: Base-Base interactions energy: -242.305 where: short stacking energy: -126.397 Base-Backbone interact. energy: -1.033 local terms energy: -153.970117 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -25.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -305.452952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.452952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.452952 (E_RNA) where: Base-Base interactions energy: -166.938 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.236 local terms energy: -138.278026 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: 0.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -812.803511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.803511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.803511 (E_RNA) where: Base-Base interactions energy: -558.344 where: short stacking energy: -245.055 Base-Backbone interact. energy: -0.836 local terms energy: -253.623888 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -49.711 flat angles P-C4'-P energy: -28.685 tors. eta vs tors. theta energy: -72.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -788.118254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.118254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.118254 (E_RNA) where: Base-Base interactions energy: -529.497 where: short stacking energy: -231.372 Base-Backbone interact. energy: -1.852 local terms energy: -256.768761 where: bonds (distance) C4'-P energy: -48.008 bonds (distance) P-C4' energy: -51.993 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -760.697547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.697547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.697547 (E_RNA) where: Base-Base interactions energy: -530.835 where: short stacking energy: -241.556 Base-Backbone interact. energy: -1.912 local terms energy: -227.950537 where: bonds (distance) C4'-P energy: -34.251 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_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: 195 Temperature: 1.050000 Total energy: -728.050285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.050285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.050285 (E_RNA) where: Base-Base interactions energy: -510.067 where: short stacking energy: -213.032 Base-Backbone interact. energy: -1.733 local terms energy: -216.249919 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -50.673 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.000 (S_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: 195 Temperature: 1.100000 Total energy: -703.523476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.523476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.523476 (E_RNA) where: Base-Base interactions energy: -481.358 where: short stacking energy: -213.966 Base-Backbone interact. energy: -1.134 local terms energy: -221.031810 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -55.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -628.409910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.409910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.409910 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.817 local terms energy: -204.188797 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -556.289900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.289900 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -173.280 Base-Backbone interact. energy: 0.703 local terms energy: -185.596076 where: bonds (distance) C4'-P energy: -31.869 bonds (distance) P-C4' energy: -48.195 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -461.671986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.671986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.671986 (E_RNA) where: Base-Base interactions energy: -291.078 where: short stacking energy: -129.434 Base-Backbone interact. energy: -0.543 local terms energy: -170.051201 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -375.516432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.516432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.516432 (E_RNA) where: Base-Base interactions energy: -206.963 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.589 local terms energy: -167.964819 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -15.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -275.811729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.811729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.811729 (E_RNA) where: Base-Base interactions energy: -130.124 where: short stacking energy: -68.744 Base-Backbone interact. energy: 0.456 local terms energy: -146.144031 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -42.705 flat angles C4'-P-C4' energy: -37.946 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -805.421928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.421928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.421928 (E_RNA) where: Base-Base interactions energy: -553.384 where: short stacking energy: -248.696 Base-Backbone interact. energy: -0.674 local terms energy: -251.364331 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 0.950000 Total energy: -784.203482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.203482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.203482 (E_RNA) where: Base-Base interactions energy: -543.516 where: short stacking energy: -235.743 Base-Backbone interact. energy: 0.756 local terms energy: -241.443580 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -54.739 flat angles P-C4'-P energy: -35.605 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -757.193637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.193637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.193637 (E_RNA) where: Base-Base interactions energy: -513.886 where: short stacking energy: -227.629 Base-Backbone interact. energy: -0.965 local terms energy: -242.342298 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -37.240 flat angles C4'-P-C4' energy: -53.832 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 1.050000 Total energy: -726.844553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.844553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.844553 (E_RNA) where: Base-Base interactions energy: -514.414 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.425 local terms energy: -212.005392 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.000 (S_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: 196 Temperature: 1.100000 Total energy: -712.014130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.014130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.014130 (E_RNA) where: Base-Base interactions energy: -480.295 where: short stacking energy: -228.245 Base-Backbone interact. energy: -0.707 local terms energy: -231.011535 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -607.275913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.275913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.275913 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -179.274 Base-Backbone interact. energy: -2.369 local terms energy: -197.527336 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -553.699922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.699922 (E_RNA) where: Base-Base interactions energy: -358.905 where: short stacking energy: -158.380 Base-Backbone interact. energy: 0.101 local terms energy: -194.896651 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -46.816 flat angles P-C4'-P energy: -27.737 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -486.775348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.775348 (E_RNA) where: Base-Base interactions energy: -297.224 where: short stacking energy: -129.047 Base-Backbone interact. energy: 0.687 local terms energy: -190.238210 where: bonds (distance) C4'-P energy: -46.538 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -409.423844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.423844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.423844 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -118.725 Base-Backbone interact. energy: 0.701 local terms energy: -161.988752 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -293.044292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.044292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.044292 (E_RNA) where: Base-Base interactions energy: -155.478 where: short stacking energy: -86.599 Base-Backbone interact. energy: 0.915 local terms energy: -138.481084 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -804.630756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.630756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.630756 (E_RNA) where: Base-Base interactions energy: -547.611 where: short stacking energy: -248.805 Base-Backbone interact. energy: -1.198 local terms energy: -255.821835 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -54.835 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -67.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -788.310488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.310488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.310488 (E_RNA) where: Base-Base interactions energy: -522.120 where: short stacking energy: -241.324 Base-Backbone interact. energy: -3.734 local terms energy: -262.456324 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -55.448 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -70.048 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 1.000000 Total energy: -739.122392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.122392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.122392 (E_RNA) where: Base-Base interactions energy: -512.668 where: short stacking energy: -210.304 Base-Backbone interact. energy: 1.056 local terms energy: -227.510628 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_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: 197 Temperature: 1.050000 Total energy: -743.407229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.407229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.407229 (E_RNA) where: Base-Base interactions energy: -507.224 where: short stacking energy: -242.684 Base-Backbone interact. energy: 2.293 local terms energy: -238.476230 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -66.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -684.672291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.672291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.672291 (E_RNA) where: Base-Base interactions energy: -461.870 where: short stacking energy: -197.519 Base-Backbone interact. energy: 2.479 local terms energy: -225.280890 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -55.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -647.651598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.651598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.651598 (E_RNA) where: Base-Base interactions energy: -419.058 where: short stacking energy: -193.576 Base-Backbone interact. energy: -0.883 local terms energy: -227.710776 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -580.518060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.518060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.518060 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -169.077 Base-Backbone interact. energy: -1.610 local terms energy: -172.754888 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -35.967 flat angles C4'-P-C4' energy: -49.888 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -26.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -489.164499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.164499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.164499 (E_RNA) where: Base-Base interactions energy: -307.662 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.826 local terms energy: -180.676669 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -26.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -390.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.105429 (E_RNA) where: Base-Base interactions energy: -215.019 where: short stacking energy: -89.232 Base-Backbone interact. energy: 3.105 local terms energy: -178.191648 where: bonds (distance) C4'-P energy: -51.260 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -268.905135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.905135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905135 (E_RNA) where: Base-Base interactions energy: -138.300 where: short stacking energy: -63.283 Base-Backbone interact. energy: 1.860 local terms energy: -132.465282 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -44.472 flat angles C4'-P-C4' energy: -40.719 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -4.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -807.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.644925 (E_RNA) where: Base-Base interactions energy: -541.059 where: short stacking energy: -245.237 Base-Backbone interact. energy: -0.736 local terms energy: -265.850147 where: bonds (distance) C4'-P energy: -51.244 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -56.425 flat angles P-C4'-P energy: -36.490 tors. eta vs tors. theta energy: -72.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -787.600093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.600093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.600093 (E_RNA) where: Base-Base interactions energy: -547.007 where: short stacking energy: -240.857 Base-Backbone interact. energy: -2.908 local terms energy: -237.685355 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -68.694 Dist. restrs. and SS energy: 0.000 (S_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: 198 Temperature: 1.000000 Total energy: -743.125013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.125013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.125013 (E_RNA) where: Base-Base interactions energy: -517.480 where: short stacking energy: -224.309 Base-Backbone interact. energy: -0.792 local terms energy: -224.852482 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -55.206 Dist. restrs. and SS energy: 0.000 (S_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: 198 Temperature: 1.050000 Total energy: -716.752401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.752401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.752401 (E_RNA) where: Base-Base interactions energy: -485.326 where: short stacking energy: -225.827 Base-Backbone interact. energy: -1.204 local terms energy: -230.222044 where: bonds (distance) C4'-P energy: -49.817 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -63.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -681.602732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.602732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.602732 (E_RNA) where: Base-Base interactions energy: -470.552 where: short stacking energy: -203.619 Base-Backbone interact. energy: -0.280 local terms energy: -210.770899 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -41.040 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -601.184054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184054 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -183.187 Base-Backbone interact. energy: -0.148 local terms energy: -200.697834 where: bonds (distance) C4'-P energy: -38.147 bonds (distance) P-C4' energy: -48.067 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -28.156 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -552.302364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.302364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.302364 (E_RNA) where: Base-Base interactions energy: -371.184 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.490 local terms energy: -180.627948 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -510.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.040833 (E_RNA) where: Base-Base interactions energy: -350.576 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.900 local terms energy: -158.564425 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -37.952 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -21.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -382.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057321 (E_RNA) where: Base-Base interactions energy: -231.666 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.773 local terms energy: -149.618158 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -17.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -227.131477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.131477 (E_RNA) where: Base-Base interactions energy: -113.783 where: short stacking energy: -70.240 Base-Backbone interact. energy: -0.894 local terms energy: -112.455159 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -830.725255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.725255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.725255 (E_RNA) where: Base-Base interactions energy: -567.754 where: short stacking energy: -266.007 Base-Backbone interact. energy: 0.364 local terms energy: -263.335636 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -51.770 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -39.293 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -797.233981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.233981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.233981 (E_RNA) where: Base-Base interactions energy: -544.732 where: short stacking energy: -243.520 Base-Backbone interact. energy: -1.845 local terms energy: -250.656230 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -50.618 flat angles P-C4'-P energy: -44.653 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -770.903848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.903848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.903848 (E_RNA) where: Base-Base interactions energy: -510.555 where: short stacking energy: -233.768 Base-Backbone interact. energy: -1.215 local terms energy: -259.133841 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -54.929 flat angles P-C4'-P energy: -35.703 tors. eta vs tors. theta energy: -72.400 Dist. restrs. and SS energy: 0.000 (S_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: 199 Temperature: 1.050000 Total energy: -708.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.988003 (E_RNA) where: Base-Base interactions energy: -475.980 where: short stacking energy: -220.310 Base-Backbone interact. energy: -1.361 local terms energy: -231.647500 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -58.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -662.036417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.036417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.036417 (E_RNA) where: Base-Base interactions energy: -453.905 where: short stacking energy: -184.591 Base-Backbone interact. energy: -1.094 local terms energy: -207.037550 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -611.920140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.920140 (E_RNA) where: Base-Base interactions energy: -412.072 where: short stacking energy: -160.521 Base-Backbone interact. energy: 3.585 local terms energy: -203.433910 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -576.777650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.777650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.777650 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -176.594 Base-Backbone interact. energy: -1.367 local terms energy: -178.739866 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -490.840264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.840264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840264 (E_RNA) where: Base-Base interactions energy: -314.789 where: short stacking energy: -134.033 Base-Backbone interact. energy: -0.756 local terms energy: -175.295845 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -41.911 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -389.190967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.190967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.190967 (E_RNA) where: Base-Base interactions energy: -230.525 where: short stacking energy: -126.348 Base-Backbone interact. energy: 0.295 local terms energy: -158.960235 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -205.550437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.550437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.550437 (E_RNA) where: Base-Base interactions energy: -85.260 where: short stacking energy: -59.449 Base-Backbone interact. energy: 3.558 local terms energy: -123.848406 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: 2.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -814.515672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.515672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.515672 (E_RNA) where: Base-Base interactions energy: -555.952 where: short stacking energy: -245.780 Base-Backbone interact. energy: 0.117 local terms energy: -258.681065 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -56.002 flat angles P-C4'-P energy: -40.646 tors. eta vs tors. theta energy: -64.549 Dist. restrs. and SS energy: 0.000 (S_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: 200 Temperature: 0.950000 Total energy: -782.874004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.874004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.874004 (E_RNA) where: Base-Base interactions energy: -544.426 where: short stacking energy: -239.533 Base-Backbone interact. energy: -0.452 local terms energy: -237.995597 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -750.855234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.855234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.855234 (E_RNA) where: Base-Base interactions energy: -516.729 where: short stacking energy: -217.856 Base-Backbone interact. energy: -0.426 local terms energy: -233.699929 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -48.536 flat angles C4'-P-C4' energy: -51.959 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -60.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -719.142203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.142203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.142203 (E_RNA) where: Base-Base interactions energy: -485.727 where: short stacking energy: -218.681 Base-Backbone interact. energy: -0.580 local terms energy: -232.834496 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -60.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -661.083811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.083811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.083811 (E_RNA) where: Base-Base interactions energy: -437.136 where: short stacking energy: -197.675 Base-Backbone interact. energy: -2.107 local terms energy: -221.841370 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -39.459 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -602.010388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.010388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.010388 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -185.814 Base-Backbone interact. energy: 0.144 local terms energy: -196.781809 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -589.518929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518929 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -164.155 Base-Backbone interact. energy: 4.555 local terms energy: -213.791125 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -504.321975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.321975 (E_RNA) where: Base-Base interactions energy: -317.209 where: short stacking energy: -138.419 Base-Backbone interact. energy: -1.512 local terms energy: -185.600437 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -53.355 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -385.671573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.671573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.671573 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -102.356 Base-Backbone interact. energy: -1.014 local terms energy: -161.119473 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -20.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -211.553902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.553902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.553902 (E_RNA) where: Base-Base interactions energy: -79.393 where: short stacking energy: -67.333 Base-Backbone interact. energy: -1.418 local terms energy: -130.742780 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -800.105508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.105508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.105508 (E_RNA) where: Base-Base interactions energy: -549.356 where: short stacking energy: -240.846 Base-Backbone interact. energy: -0.816 local terms energy: -249.933041 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -42.644 tors. eta vs tors. theta energy: -63.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -785.086081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.086081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.086081 (E_RNA) where: Base-Base interactions energy: -540.979 where: short stacking energy: -248.689 Base-Backbone interact. energy: -0.311 local terms energy: -243.796170 where: bonds (distance) C4'-P energy: -42.019 bonds (distance) P-C4' energy: -53.310 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -68.794 Dist. restrs. and SS energy: 0.000 (S_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: 201 Temperature: 1.000000 Total energy: -772.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.614295 (E_RNA) where: Base-Base interactions energy: -525.845 where: short stacking energy: -244.956 Base-Backbone interact. energy: -1.011 local terms energy: -245.758738 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -39.052 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -41.455 tors. eta vs tors. theta energy: -75.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -730.581666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.581666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.581666 (E_RNA) where: Base-Base interactions energy: -482.057 where: short stacking energy: -221.953 Base-Backbone interact. energy: -0.937 local terms energy: -247.587278 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -49.472 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -641.954093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.954093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.954093 (E_RNA) where: Base-Base interactions energy: -444.240 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.371 local terms energy: -197.343168 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -41.569 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -571.928982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.928982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.928982 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -169.542 Base-Backbone interact. energy: 0.881 local terms energy: -198.847313 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -581.653256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.653256 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -180.357 Base-Backbone interact. energy: -1.217 local terms energy: -179.072906 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -421.062638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.062638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.062638 (E_RNA) where: Base-Base interactions energy: -248.699 where: short stacking energy: -123.849 Base-Backbone interact. energy: -1.050 local terms energy: -171.313893 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -360.358046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.358046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.358046 (E_RNA) where: Base-Base interactions energy: -214.412 where: short stacking energy: -99.706 Base-Backbone interact. energy: -1.518 local terms energy: -144.428995 where: bonds (distance) C4'-P energy: -36.903 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -233.857182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.857182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.857182 (E_RNA) where: Base-Base interactions energy: -100.575 where: short stacking energy: -79.013 Base-Backbone interact. energy: 3.739 local terms energy: -137.021420 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -807.267951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.267951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.267951 (E_RNA) where: Base-Base interactions energy: -549.270 where: short stacking energy: -243.303 Base-Backbone interact. energy: -2.156 local terms energy: -255.841564 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -74.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -789.214401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.214401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.214401 (E_RNA) where: Base-Base interactions energy: -524.254 where: short stacking energy: -245.883 Base-Backbone interact. energy: -1.551 local terms energy: -263.409800 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -787.041723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.041723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.041723 (E_RNA) where: Base-Base interactions energy: -542.690 where: short stacking energy: -248.477 Base-Backbone interact. energy: 0.451 local terms energy: -244.802332 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -37.895 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -34.969 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.000 (S_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: 202 Temperature: 1.050000 Total energy: -719.026532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.026532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.026532 (E_RNA) where: Base-Base interactions energy: -489.893 where: short stacking energy: -214.768 Base-Backbone interact. energy: -0.349 local terms energy: -228.784909 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -689.140674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.140674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.140674 (E_RNA) where: Base-Base interactions energy: -458.017 where: short stacking energy: -195.886 Base-Backbone interact. energy: -1.793 local terms energy: -229.330802 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -614.969764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.969764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.969764 (E_RNA) where: Base-Base interactions energy: -410.773 where: short stacking energy: -170.322 Base-Backbone interact. energy: -1.245 local terms energy: -202.951063 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -572.629568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.629568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629568 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -159.075 Base-Backbone interact. energy: -1.023 local terms energy: -194.321446 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -428.874959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.874959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.874959 (E_RNA) where: Base-Base interactions energy: -258.005 where: short stacking energy: -133.633 Base-Backbone interact. energy: -0.341 local terms energy: -170.528199 where: bonds (distance) C4'-P energy: -37.465 bonds (distance) P-C4' energy: -41.400 flat angles C4'-P-C4' energy: -43.609 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -374.248787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.248787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248787 (E_RNA) where: Base-Base interactions energy: -218.171 where: short stacking energy: -115.490 Base-Backbone interact. energy: -1.035 local terms energy: -155.042754 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -38.907 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -22.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -216.643459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.643459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.643459 (E_RNA) where: Base-Base interactions energy: -77.380 where: short stacking energy: -46.635 Base-Backbone interact. energy: 4.060 local terms energy: -143.323526 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -51.001 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -817.857814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.857814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.857814 (E_RNA) where: Base-Base interactions energy: -551.281 where: short stacking energy: -248.003 Base-Backbone interact. energy: -2.131 local terms energy: -264.445974 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -44.602 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -797.773685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.773685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.773685 (E_RNA) where: Base-Base interactions energy: -546.877 where: short stacking energy: -255.684 Base-Backbone interact. energy: -0.399 local terms energy: -250.497324 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -760.377295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.377295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.377295 (E_RNA) where: Base-Base interactions energy: -511.845 where: short stacking energy: -223.326 Base-Backbone interact. energy: -1.714 local terms energy: -246.818549 where: bonds (distance) C4'-P energy: -36.426 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -59.738 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -716.998689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.998689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.998689 (E_RNA) where: Base-Base interactions energy: -475.659 where: short stacking energy: -213.093 Base-Backbone interact. energy: -1.343 local terms energy: -239.995988 where: bonds (distance) C4'-P energy: -42.572 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -708.691996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.691996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.691996 (E_RNA) where: Base-Base interactions energy: -485.572 where: short stacking energy: -219.599 Base-Backbone interact. energy: -1.088 local terms energy: -222.032094 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -34.707 tors. eta vs tors. theta energy: -58.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -605.619608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.619608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.619608 (E_RNA) where: Base-Base interactions energy: -405.440 where: short stacking energy: -178.460 Base-Backbone interact. energy: -1.539 local terms energy: -198.640606 where: bonds (distance) C4'-P energy: -39.735 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -568.936961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936961 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -166.309 Base-Backbone interact. energy: -1.693 local terms energy: -191.285280 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -32.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -425.928176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.928176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.928176 (E_RNA) where: Base-Base interactions energy: -256.798 where: short stacking energy: -109.423 Base-Backbone interact. energy: -1.167 local terms energy: -167.963654 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -373.062202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.062202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.062202 (E_RNA) where: Base-Base interactions energy: -218.172 where: short stacking energy: -93.277 Base-Backbone interact. energy: 1.063 local terms energy: -155.952872 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -203.124203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.124203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.124203 (E_RNA) where: Base-Base interactions energy: -62.190 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.805 local terms energy: -140.130166 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: 11.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -805.952787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.952787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.952787 (E_RNA) where: Base-Base interactions energy: -545.449 where: short stacking energy: -243.008 Base-Backbone interact. energy: -1.542 local terms energy: -258.961667 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -806.523089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.523089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.523089 (E_RNA) where: Base-Base interactions energy: -544.024 where: short stacking energy: -245.733 Base-Backbone interact. energy: -0.268 local terms energy: -262.230670 where: bonds (distance) C4'-P energy: -54.221 bonds (distance) P-C4' energy: -41.591 flat angles C4'-P-C4' energy: -56.604 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -70.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -766.384643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.384643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.384643 (E_RNA) where: Base-Base interactions energy: -527.012 where: short stacking energy: -239.842 Base-Backbone interact. energy: -2.578 local terms energy: -236.795100 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.000 (S_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: 204 Temperature: 1.050000 Total energy: -694.895829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.895829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.895829 (E_RNA) where: Base-Base interactions energy: -464.709 where: short stacking energy: -202.885 Base-Backbone interact. energy: -0.750 local terms energy: -229.436766 where: bonds (distance) C4'-P energy: -48.679 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -51.869 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -54.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -697.003020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.003020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.003020 (E_RNA) where: Base-Base interactions energy: -469.984 where: short stacking energy: -213.309 Base-Backbone interact. energy: -0.964 local terms energy: -226.054171 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -56.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -629.086147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.086147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.086147 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -185.148 Base-Backbone interact. energy: -0.707 local terms energy: -190.098856 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -587.606856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.606856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.606856 (E_RNA) where: Base-Base interactions energy: -406.781 where: short stacking energy: -157.909 Base-Backbone interact. energy: -0.192 local terms energy: -180.633874 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -446.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.317618 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -119.730 Base-Backbone interact. energy: -1.489 local terms energy: -183.934235 where: bonds (distance) C4'-P energy: -42.538 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -381.806651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806651 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -118.245 Base-Backbone interact. energy: 0.841 local terms energy: -155.856733 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -33.245 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -206.365372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.365372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.365372 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -70.061 Base-Backbone interact. energy: -1.055 local terms energy: -132.492412 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.902121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.902121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.902121 (E_RNA) where: Base-Base interactions energy: -552.276 where: short stacking energy: -248.495 Base-Backbone interact. energy: -0.714 local terms energy: -263.911869 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -55.951 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -34.789 tors. eta vs tors. theta energy: -69.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -810.147082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.147082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.147082 (E_RNA) where: Base-Base interactions energy: -546.312 where: short stacking energy: -245.284 Base-Backbone interact. energy: 0.074 local terms energy: -263.908532 where: bonds (distance) C4'-P energy: -50.240 bonds (distance) P-C4' energy: -51.102 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -69.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -745.323503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.323503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.323503 (E_RNA) where: Base-Base interactions energy: -511.455 where: short stacking energy: -229.239 Base-Backbone interact. energy: -3.628 local terms energy: -230.240262 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -62.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -701.912164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.912164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.912164 (E_RNA) where: Base-Base interactions energy: -467.024 where: short stacking energy: -204.531 Base-Backbone interact. energy: -0.521 local terms energy: -234.366417 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -51.928 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -688.016522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.016522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.016522 (E_RNA) where: Base-Base interactions energy: -480.805 where: short stacking energy: -220.761 Base-Backbone interact. energy: 0.127 local terms energy: -207.338442 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -55.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -608.138013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.138013 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -173.944 Base-Backbone interact. energy: 0.770 local terms energy: -191.519496 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -40.747 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -562.394285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.394285 (E_RNA) where: Base-Base interactions energy: -359.221 where: short stacking energy: -158.645 Base-Backbone interact. energy: -0.140 local terms energy: -203.032526 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -429.751366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.751366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.751366 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.545 local terms energy: -177.018525 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -389.033044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.033044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.033044 (E_RNA) where: Base-Base interactions energy: -240.817 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.358 local terms energy: -147.858930 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -207.685005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.685005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.685005 (E_RNA) where: Base-Base interactions energy: -75.540 where: short stacking energy: -64.512 Base-Backbone interact. energy: 0.159 local terms energy: -132.304043 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: 4.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -804.850750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.850750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.850750 (E_RNA) where: Base-Base interactions energy: -553.366 where: short stacking energy: -247.786 Base-Backbone interact. energy: -1.951 local terms energy: -249.534265 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -51.725 flat angles C4'-P-C4' energy: -57.617 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -66.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -801.903666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.903666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.903666 (E_RNA) where: Base-Base interactions energy: -547.037 where: short stacking energy: -234.245 Base-Backbone interact. energy: -1.428 local terms energy: -253.438463 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -66.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -759.139602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.139602 (E_RNA) where: Base-Base interactions energy: -509.205 where: short stacking energy: -225.477 Base-Backbone interact. energy: -0.050 local terms energy: -249.884759 where: bonds (distance) C4'-P energy: -49.631 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -61.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -713.687857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.687857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.687857 (E_RNA) where: Base-Base interactions energy: -481.848 where: short stacking energy: -228.803 Base-Backbone interact. energy: 1.411 local terms energy: -233.251120 where: bonds (distance) C4'-P energy: -50.077 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -667.702044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.702044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.702044 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -192.012 Base-Backbone interact. energy: 1.095 local terms energy: -223.298244 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -53.328 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -642.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.797281 (E_RNA) where: Base-Base interactions energy: -448.981 where: short stacking energy: -200.260 Base-Backbone interact. energy: 0.146 local terms energy: -193.962816 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -573.987510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987510 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -166.341 Base-Backbone interact. energy: 2.387 local terms energy: -189.741969 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -430.820092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.820092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820092 (E_RNA) where: Base-Base interactions energy: -266.746 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.383 local terms energy: -163.691504 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -385.316425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.316425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.316425 (E_RNA) where: Base-Base interactions energy: -209.457 where: short stacking energy: -95.004 Base-Backbone interact. energy: 0.611 local terms energy: -176.470213 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -38.761 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -198.629124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.629124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.629124 (E_RNA) where: Base-Base interactions energy: -74.647 where: short stacking energy: -52.151 Base-Backbone interact. energy: 0.186 local terms energy: -124.167382 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -40.420 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -807.667719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.667719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.667719 (E_RNA) where: Base-Base interactions energy: -556.930 where: short stacking energy: -239.059 Base-Backbone interact. energy: -1.898 local terms energy: -248.840262 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 0.000 (S_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: 207 Temperature: 0.950000 Total energy: -784.703583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.703583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.703583 (E_RNA) where: Base-Base interactions energy: -538.333 where: short stacking energy: -244.369 Base-Backbone interact. energy: -0.656 local terms energy: -245.714286 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -53.459 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -746.118641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.118641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.118641 (E_RNA) where: Base-Base interactions energy: -519.638 where: short stacking energy: -218.085 Base-Backbone interact. energy: -1.641 local terms energy: -224.839385 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -48.339 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -55.193 Dist. restrs. and SS energy: 0.000 (S_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: 207 Temperature: 1.050000 Total energy: -743.022849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.022849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.022849 (E_RNA) where: Base-Base interactions energy: -505.252 where: short stacking energy: -218.602 Base-Backbone interact. energy: -1.495 local terms energy: -236.275315 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -675.182620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.182620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.182620 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -192.929 Base-Backbone interact. energy: -1.462 local terms energy: -209.870101 where: bonds (distance) C4'-P energy: -38.642 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -638.089855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.089855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.089855 (E_RNA) where: Base-Base interactions energy: -445.221 where: short stacking energy: -185.149 Base-Backbone interact. energy: 0.749 local terms energy: -193.618177 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -580.073415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.073415 (E_RNA) where: Base-Base interactions energy: -391.863 where: short stacking energy: -180.854 Base-Backbone interact. energy: -2.005 local terms energy: -186.206163 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -420.152017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.152017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.152017 (E_RNA) where: Base-Base interactions energy: -262.133 where: short stacking energy: -127.558 Base-Backbone interact. energy: 1.557 local terms energy: -159.576586 where: bonds (distance) C4'-P energy: -32.243 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -392.155963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.155963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.155963 (E_RNA) where: Base-Base interactions energy: -254.244 where: short stacking energy: -102.870 Base-Backbone interact. energy: 1.759 local terms energy: -139.670959 where: bonds (distance) C4'-P energy: -39.339 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -217.799708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.799708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.799708 (E_RNA) where: Base-Base interactions energy: -87.585 where: short stacking energy: -79.770 Base-Backbone interact. energy: -1.137 local terms energy: -129.077193 where: bonds (distance) C4'-P energy: -35.212 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -812.889294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.889294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.889294 (E_RNA) where: Base-Base interactions energy: -545.305 where: short stacking energy: -245.151 Base-Backbone interact. energy: -1.912 local terms energy: -265.672442 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -53.786 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -38.394 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 0.950000 Total energy: -788.836848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.836848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.836848 (E_RNA) where: Base-Base interactions energy: -538.135 where: short stacking energy: -228.268 Base-Backbone interact. energy: -0.886 local terms energy: -249.816404 where: bonds (distance) C4'-P energy: -52.221 bonds (distance) P-C4' energy: -47.135 flat angles C4'-P-C4' energy: -60.377 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -59.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -761.591525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.591525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.591525 (E_RNA) where: Base-Base interactions energy: -511.551 where: short stacking energy: -208.570 Base-Backbone interact. energy: -0.283 local terms energy: -249.758054 where: bonds (distance) C4'-P energy: -50.023 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -55.227 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -59.394 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 1.050000 Total energy: -744.442315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.442315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.442315 (E_RNA) where: Base-Base interactions energy: -515.861 where: short stacking energy: -214.786 Base-Backbone interact. energy: 0.806 local terms energy: -229.386736 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -60.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -696.271043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.271043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.271043 (E_RNA) where: Base-Base interactions energy: -473.522 where: short stacking energy: -208.209 Base-Backbone interact. energy: -0.271 local terms energy: -222.478617 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -55.347 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -598.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.817113 (E_RNA) where: Base-Base interactions energy: -409.394 where: short stacking energy: -167.073 Base-Backbone interact. energy: -2.006 local terms energy: -187.417669 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -604.091354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.091354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091354 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -165.994 Base-Backbone interact. energy: -0.453 local terms energy: -208.490247 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -39.843 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -433.493304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.493304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.493304 (E_RNA) where: Base-Base interactions energy: -274.919 where: short stacking energy: -134.264 Base-Backbone interact. energy: 0.397 local terms energy: -158.971329 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -386.726518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.726518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.726518 (E_RNA) where: Base-Base interactions energy: -235.692 where: short stacking energy: -115.763 Base-Backbone interact. energy: -1.074 local terms energy: -149.960761 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -9.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -245.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.868689 (E_RNA) where: Base-Base interactions energy: -118.141 where: short stacking energy: -73.305 Base-Backbone interact. energy: 1.023 local terms energy: -128.750575 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: 10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -820.327638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.327638 (E_RNA) where: Base-Base interactions energy: -564.702 where: short stacking energy: -255.901 Base-Backbone interact. energy: -0.499 local terms energy: -255.127105 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -42.804 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -802.341549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.341549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.341549 (E_RNA) where: Base-Base interactions energy: -535.389 where: short stacking energy: -249.872 Base-Backbone interact. energy: -2.319 local terms energy: -264.633772 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -51.364 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -67.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -749.941241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.941241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.941241 (E_RNA) where: Base-Base interactions energy: -515.505 where: short stacking energy: -214.360 Base-Backbone interact. energy: -2.063 local terms energy: -232.372822 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 0.000 (S_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: 209 Temperature: 1.050000 Total energy: -726.313738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.313738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.313738 (E_RNA) where: Base-Base interactions energy: -493.156 where: short stacking energy: -220.660 Base-Backbone interact. energy: 0.009 local terms energy: -233.166048 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -69.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -707.590866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.590866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.590866 (E_RNA) where: Base-Base interactions energy: -488.804 where: short stacking energy: -227.522 Base-Backbone interact. energy: -2.004 local terms energy: -216.782758 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -628.581793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.581793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.581793 (E_RNA) where: Base-Base interactions energy: -415.979 where: short stacking energy: -184.317 Base-Backbone interact. energy: -1.128 local terms energy: -211.474705 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -30.827 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -583.952312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.952312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952312 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -157.828 Base-Backbone interact. energy: -3.034 local terms energy: -192.737038 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -45.177 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -426.412705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.412705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.412705 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -125.257 Base-Backbone interact. energy: 0.223 local terms energy: -169.866761 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -397.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.860207 (E_RNA) where: Base-Base interactions energy: -230.465 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.625 local terms energy: -166.770640 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -24.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -276.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.785021 (E_RNA) where: Base-Base interactions energy: -151.016 where: short stacking energy: -91.196 Base-Backbone interact. energy: 2.688 local terms energy: -128.457242 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -811.835635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.835635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.835635 (E_RNA) where: Base-Base interactions energy: -559.964 where: short stacking energy: -252.600 Base-Backbone interact. energy: -1.413 local terms energy: -250.458614 where: bonds (distance) C4'-P energy: -46.488 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -54.393 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_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: 210 Temperature: 0.950000 Total energy: -792.402659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.402659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.402659 (E_RNA) where: Base-Base interactions energy: -537.071 where: short stacking energy: -238.578 Base-Backbone interact. energy: -1.085 local terms energy: -254.246460 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -69.742 Dist. restrs. and SS energy: 0.000 (S_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: 210 Temperature: 1.000000 Total energy: -760.050284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.050284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.050284 (E_RNA) where: Base-Base interactions energy: -518.741 where: short stacking energy: -226.404 Base-Backbone interact. energy: -0.154 local terms energy: -241.155479 where: bonds (distance) C4'-P energy: -42.631 bonds (distance) P-C4' energy: -44.466 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -745.388922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.388922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.388922 (E_RNA) where: Base-Base interactions energy: -508.016 where: short stacking energy: -235.095 Base-Backbone interact. energy: -0.755 local terms energy: -236.618079 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -65.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -659.512360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.512360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.512360 (E_RNA) where: Base-Base interactions energy: -430.608 where: short stacking energy: -193.392 Base-Backbone interact. energy: -0.802 local terms energy: -228.102548 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -58.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -638.156513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.156513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.156513 (E_RNA) where: Base-Base interactions energy: -448.989 where: short stacking energy: -212.817 Base-Backbone interact. energy: -0.366 local terms energy: -188.801352 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -36.493 flat angles C4'-P-C4' energy: -47.060 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -585.765596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.765596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765596 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -162.950 Base-Backbone interact. energy: -1.495 local terms energy: -198.826898 where: bonds (distance) C4'-P energy: -47.104 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -428.733715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.733715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.733715 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.266 local terms energy: -173.210145 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -381.649446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.649446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.649446 (E_RNA) where: Base-Base interactions energy: -225.689 where: short stacking energy: -117.161 Base-Backbone interact. energy: 0.381 local terms energy: -156.341045 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -301.294351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.294351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.294351 (E_RNA) where: Base-Base interactions energy: -137.183 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.577 local terms energy: -163.535045 where: bonds (distance) C4'-P energy: -41.736 bonds (distance) P-C4' energy: -47.586 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -830.424586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.424586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.424586 (E_RNA) where: Base-Base interactions energy: -572.427 where: short stacking energy: -250.370 Base-Backbone interact. energy: -1.480 local terms energy: -256.517662 where: bonds (distance) C4'-P energy: -36.119 bonds (distance) P-C4' energy: -55.827 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -68.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -799.485245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.485245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.485245 (E_RNA) where: Base-Base interactions energy: -551.168 where: short stacking energy: -246.900 Base-Backbone interact. energy: -2.030 local terms energy: -246.287744 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -52.919 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.000 (S_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: 211 Temperature: 1.000000 Total energy: -779.315970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.315970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.315970 (E_RNA) where: Base-Base interactions energy: -528.414 where: short stacking energy: -248.018 Base-Backbone interact. energy: 0.341 local terms energy: -251.242691 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -49.572 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -71.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -743.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.084411 (E_RNA) where: Base-Base interactions energy: -498.212 where: short stacking energy: -220.090 Base-Backbone interact. energy: -0.870 local terms energy: -244.001920 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -39.035 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -681.932681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.932681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.932681 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -199.552 Base-Backbone interact. energy: 0.911 local terms energy: -242.087241 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -37.851 tors. eta vs tors. theta energy: -58.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -649.015099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.015099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.015099 (E_RNA) where: Base-Base interactions energy: -439.162 where: short stacking energy: -198.228 Base-Backbone interact. energy: -0.706 local terms energy: -209.146868 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -627.704469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.704469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.704469 (E_RNA) where: Base-Base interactions energy: -425.042 where: short stacking energy: -179.823 Base-Backbone interact. energy: 0.118 local terms energy: -202.781081 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -420.489379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.489379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.489379 (E_RNA) where: Base-Base interactions energy: -261.083 where: short stacking energy: -132.480 Base-Backbone interact. energy: -2.492 local terms energy: -156.914384 where: bonds (distance) C4'-P energy: -42.897 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -356.372156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.372156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372156 (E_RNA) where: Base-Base interactions energy: -177.396 where: short stacking energy: -77.589 Base-Backbone interact. energy: -1.285 local terms energy: -177.691315 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -273.896447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.896447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.896447 (E_RNA) where: Base-Base interactions energy: -148.046 where: short stacking energy: -87.652 Base-Backbone interact. energy: -1.043 local terms energy: -124.807482 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -832.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.799442 (E_RNA) where: Base-Base interactions energy: -588.292 where: short stacking energy: -232.459 Base-Backbone interact. energy: -2.772 local terms energy: -241.735569 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -811.072509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.072509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.072509 (E_RNA) where: Base-Base interactions energy: -557.663 where: short stacking energy: -240.064 Base-Backbone interact. energy: -1.318 local terms energy: -252.090947 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -759.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.668543 (E_RNA) where: Base-Base interactions energy: -511.978 where: short stacking energy: -237.704 Base-Backbone interact. energy: -0.538 local terms energy: -247.152284 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -41.021 tors. eta vs tors. theta energy: -66.433 Dist. restrs. and SS energy: 0.000 (S_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: 212 Temperature: 1.050000 Total energy: -750.462411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.462411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.462411 (E_RNA) where: Base-Base interactions energy: -502.626 where: short stacking energy: -222.148 Base-Backbone interact. energy: -0.503 local terms energy: -247.333449 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -53.334 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -58.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -685.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.955225 (E_RNA) where: Base-Base interactions energy: -475.310 where: short stacking energy: -216.104 Base-Backbone interact. energy: 0.347 local terms energy: -210.992380 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -54.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -620.181268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.181268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.181268 (E_RNA) where: Base-Base interactions energy: -403.322 where: short stacking energy: -186.974 Base-Backbone interact. energy: -0.888 local terms energy: -215.971142 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -600.839474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.839474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839474 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -173.477 Base-Backbone interact. energy: -3.011 local terms energy: -192.274684 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -419.580427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.580427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580427 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.411 local terms energy: -164.248943 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -361.346395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.346395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.346395 (E_RNA) where: Base-Base interactions energy: -210.188 where: short stacking energy: -96.166 Base-Backbone interact. energy: 0.603 local terms energy: -151.762173 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -39.657 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -279.560732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.560732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.560732 (E_RNA) where: Base-Base interactions energy: -147.788 where: short stacking energy: -85.716 Base-Backbone interact. energy: 2.820 local terms energy: -134.592532 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -38.453 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: 4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -833.246414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.246414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.246414 (E_RNA) where: Base-Base interactions energy: -591.325 where: short stacking energy: -229.630 Base-Backbone interact. energy: -0.675 local terms energy: -241.246048 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -52.010 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -794.691545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.691545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.691545 (E_RNA) where: Base-Base interactions energy: -550.843 where: short stacking energy: -221.591 Base-Backbone interact. energy: -0.588 local terms energy: -243.260429 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -37.464 tors. eta vs tors. theta energy: -63.560 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.000000 Total energy: -791.430325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.430325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430325 (E_RNA) where: Base-Base interactions energy: -542.204 where: short stacking energy: -247.828 Base-Backbone interact. energy: -1.449 local terms energy: -247.777638 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -51.143 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -67.646 Dist. restrs. and SS energy: 0.000 (S_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: 213 Temperature: 1.050000 Total energy: -727.359479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.359479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.359479 (E_RNA) where: Base-Base interactions energy: -487.767 where: short stacking energy: -217.829 Base-Backbone interact. energy: 0.738 local terms energy: -240.329697 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -52.731 flat angles P-C4'-P energy: -36.631 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -726.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.433153 (E_RNA) where: Base-Base interactions energy: -479.439 where: short stacking energy: -218.350 Base-Backbone interact. energy: -0.772 local terms energy: -246.221671 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -66.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -631.532717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.532717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.532717 (E_RNA) where: Base-Base interactions energy: -423.449 where: short stacking energy: -187.896 Base-Backbone interact. energy: -0.594 local terms energy: -207.489967 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -565.929750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.929750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.929750 (E_RNA) where: Base-Base interactions energy: -378.958 where: short stacking energy: -166.077 Base-Backbone interact. energy: -1.164 local terms energy: -185.808173 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -404.101920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.101920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.101920 (E_RNA) where: Base-Base interactions energy: -241.483 where: short stacking energy: -120.905 Base-Backbone interact. energy: 1.188 local terms energy: -163.806755 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -401.643277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.643277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.643277 (E_RNA) where: Base-Base interactions energy: -237.208 where: short stacking energy: -114.608 Base-Backbone interact. energy: -1.217 local terms energy: -163.218798 where: bonds (distance) C4'-P energy: -43.623 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -297.767177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.767177 (E_RNA) where: Base-Base interactions energy: -150.355 where: short stacking energy: -96.831 Base-Backbone interact. energy: -1.560 local terms energy: -145.852393 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -37.091 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -4.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -843.372674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.372674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.372674 (E_RNA) where: Base-Base interactions energy: -585.440 where: short stacking energy: -239.383 Base-Backbone interact. energy: 0.237 local terms energy: -258.169362 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -69.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -791.867685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.867685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.867685 (E_RNA) where: Base-Base interactions energy: -531.358 where: short stacking energy: -229.804 Base-Backbone interact. energy: -1.517 local terms energy: -258.992824 where: bonds (distance) C4'-P energy: -50.002 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -54.362 flat angles P-C4'-P energy: -28.713 tors. eta vs tors. theta energy: -72.263 Dist. restrs. and SS energy: 0.000 (S_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: 214 Temperature: 1.000000 Total energy: -769.184396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.184396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.184396 (E_RNA) where: Base-Base interactions energy: -537.722 where: short stacking energy: -227.915 Base-Backbone interact. energy: -0.879 local terms energy: -230.583667 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -50.181 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -61.201 Dist. restrs. and SS energy: 0.000 (S_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: 214 Temperature: 1.050000 Total energy: -774.348010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.348010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.348010 (E_RNA) where: Base-Base interactions energy: -522.653 where: short stacking energy: -236.628 Base-Backbone interact. energy: -1.587 local terms energy: -250.107669 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -52.204 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -69.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -696.519260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.519260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.519260 (E_RNA) where: Base-Base interactions energy: -462.562 where: short stacking energy: -206.961 Base-Backbone interact. energy: -1.672 local terms energy: -232.284711 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -61.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -603.209026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.209026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209026 (E_RNA) where: Base-Base interactions energy: -408.293 where: short stacking energy: -182.032 Base-Backbone interact. energy: -1.887 local terms energy: -193.028623 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -39.317 flat angles C4'-P-C4' energy: -39.342 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -601.771380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.771380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.771380 (E_RNA) where: Base-Base interactions energy: -416.855 where: short stacking energy: -174.309 Base-Backbone interact. energy: -0.814 local terms energy: -184.102533 where: bonds (distance) C4'-P energy: -38.625 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -465.115446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.115446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.115446 (E_RNA) where: Base-Base interactions energy: -281.566 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.149 local terms energy: -183.699036 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -52.979 flat angles C4'-P-C4' energy: -45.289 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -392.354262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.354262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354262 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -121.752 Base-Backbone interact. energy: -0.030 local terms energy: -151.428549 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -13.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -276.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.769637 (E_RNA) where: Base-Base interactions energy: -135.581 where: short stacking energy: -83.064 Base-Backbone interact. energy: 0.767 local terms energy: -141.955692 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: 0.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -848.476504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.476504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.476504 (E_RNA) where: Base-Base interactions energy: -589.212 where: short stacking energy: -247.798 Base-Backbone interact. energy: 0.668 local terms energy: -259.932912 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -50.479 flat angles C4'-P-C4' energy: -62.521 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_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: 215 Temperature: 0.950000 Total energy: -788.884959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.884959 (E_RNA) where: Base-Base interactions energy: -550.764 where: short stacking energy: -246.892 Base-Backbone interact. energy: -0.015 local terms energy: -238.105477 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -64.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -761.771193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.771193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.771193 (E_RNA) where: Base-Base interactions energy: -523.699 where: short stacking energy: -229.294 Base-Backbone interact. energy: -1.157 local terms energy: -236.915421 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -56.398 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -62.781 Dist. restrs. and SS energy: 0.000 (S_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: 215 Temperature: 1.050000 Total energy: -768.470399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.470399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.470399 (E_RNA) where: Base-Base interactions energy: -521.983 where: short stacking energy: -233.164 Base-Backbone interact. energy: -1.291 local terms energy: -245.195903 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -66.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -693.968250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.968250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.968250 (E_RNA) where: Base-Base interactions energy: -458.955 where: short stacking energy: -199.499 Base-Backbone interact. energy: -1.297 local terms energy: -233.715554 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -591.204745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.204745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204745 (E_RNA) where: Base-Base interactions energy: -387.043 where: short stacking energy: -162.095 Base-Backbone interact. energy: -1.386 local terms energy: -202.776249 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -594.476592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476592 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -175.311 Base-Backbone interact. energy: -0.763 local terms energy: -181.031661 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -38.250 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -455.753603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.753603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.753603 (E_RNA) where: Base-Base interactions energy: -276.849 where: short stacking energy: -105.888 Base-Backbone interact. energy: 0.783 local terms energy: -179.687493 where: bonds (distance) C4'-P energy: -36.852 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -420.026817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.026817 (E_RNA) where: Base-Base interactions energy: -258.352 where: short stacking energy: -127.781 Base-Backbone interact. energy: -0.722 local terms energy: -160.952683 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -283.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.138375 (E_RNA) where: Base-Base interactions energy: -129.774 where: short stacking energy: -83.880 Base-Backbone interact. energy: 0.266 local terms energy: -153.629846 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -12.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -834.556534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.556534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.556534 (E_RNA) where: Base-Base interactions energy: -586.745 where: short stacking energy: -247.008 Base-Backbone interact. energy: -2.125 local terms energy: -245.686551 where: bonds (distance) C4'-P energy: -49.995 bonds (distance) P-C4' energy: -46.032 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -794.760351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.760351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.760351 (E_RNA) where: Base-Base interactions energy: -555.096 where: short stacking energy: -255.466 Base-Backbone interact. energy: -0.141 local terms energy: -239.523315 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -38.408 tors. eta vs tors. theta energy: -68.535 Dist. restrs. and SS energy: 0.000 (S_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: 216 Temperature: 1.000000 Total energy: -773.387975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.387975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.387975 (E_RNA) where: Base-Base interactions energy: -529.257 where: short stacking energy: -229.237 Base-Backbone interact. energy: -0.609 local terms energy: -243.522598 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -67.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -781.373489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.373489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.373489 (E_RNA) where: Base-Base interactions energy: -550.723 where: short stacking energy: -227.941 Base-Backbone interact. energy: -1.488 local terms energy: -229.162176 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -48.488 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -679.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.382140 (E_RNA) where: Base-Base interactions energy: -454.021 where: short stacking energy: -211.550 Base-Backbone interact. energy: -1.581 local terms energy: -223.780427 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -58.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -601.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502129 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -179.281 Base-Backbone interact. energy: 1.570 local terms energy: -188.125459 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -37.249 flat angles C4'-P-C4' energy: -52.033 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -586.215606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.215606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.215606 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -182.112 Base-Backbone interact. energy: -0.241 local terms energy: -180.865883 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -34.164 flat angles C4'-P-C4' energy: -45.372 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -438.376601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.376601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.376601 (E_RNA) where: Base-Base interactions energy: -245.679 where: short stacking energy: -113.367 Base-Backbone interact. energy: 1.268 local terms energy: -193.965772 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -452.380495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.380495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.380495 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -125.036 Base-Backbone interact. energy: 2.021 local terms energy: -176.350054 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -298.086346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.086346 (E_RNA) where: Base-Base interactions energy: -158.344 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.247 local terms energy: -139.495838 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -829.599033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.599033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.599033 (E_RNA) where: Base-Base interactions energy: -582.063 where: short stacking energy: -246.557 Base-Backbone interact. energy: 1.024 local terms energy: -248.559483 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -61.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -813.331247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.331247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.331247 (E_RNA) where: Base-Base interactions energy: -552.462 where: short stacking energy: -257.989 Base-Backbone interact. energy: -1.998 local terms energy: -258.870761 where: bonds (distance) C4'-P energy: -53.337 bonds (distance) P-C4' energy: -38.143 flat angles C4'-P-C4' energy: -56.533 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -778.716055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.716055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.716055 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -238.525 Base-Backbone interact. energy: -0.304 local terms energy: -258.002241 where: bonds (distance) C4'-P energy: -44.263 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -51.851 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -72.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -769.993695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.993695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.993695 (E_RNA) where: Base-Base interactions energy: -535.648 where: short stacking energy: -228.336 Base-Backbone interact. energy: -1.793 local terms energy: -232.553134 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -35.971 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -67.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -671.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.806227 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -200.916 Base-Backbone interact. energy: -1.711 local terms energy: -231.756511 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -621.073577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.073577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.073577 (E_RNA) where: Base-Base interactions energy: -436.988 where: short stacking energy: -194.940 Base-Backbone interact. energy: -1.327 local terms energy: -182.758572 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -628.799125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.799125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.799125 (E_RNA) where: Base-Base interactions energy: -406.809 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.360 local terms energy: -221.630896 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -451.994744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.994744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.994744 (E_RNA) where: Base-Base interactions energy: -286.325 where: short stacking energy: -126.222 Base-Backbone interact. energy: 2.796 local terms energy: -168.466353 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -20.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -408.573250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.573250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.573250 (E_RNA) where: Base-Base interactions energy: -265.658 where: short stacking energy: -138.511 Base-Backbone interact. energy: -1.722 local terms energy: -141.192711 where: bonds (distance) C4'-P energy: -37.481 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -23.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -314.127720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.127720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.127720 (E_RNA) where: Base-Base interactions energy: -164.277 where: short stacking energy: -71.382 Base-Backbone interact. energy: 0.877 local terms energy: -150.727807 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -37.043 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -833.779971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.779971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.779971 (E_RNA) where: Base-Base interactions energy: -582.250 where: short stacking energy: -238.089 Base-Backbone interact. energy: 1.294 local terms energy: -252.823545 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -52.196 flat angles P-C4'-P energy: -42.154 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.000 (S_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: 218 Temperature: 0.950000 Total energy: -797.110960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.110960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.110960 (E_RNA) where: Base-Base interactions energy: -538.803 where: short stacking energy: -243.686 Base-Backbone interact. energy: 2.967 local terms energy: -261.274942 where: bonds (distance) C4'-P energy: -52.965 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -65.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -758.446234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.446234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.446234 (E_RNA) where: Base-Base interactions energy: -539.956 where: short stacking energy: -221.385 Base-Backbone interact. energy: -1.933 local terms energy: -216.557560 where: bonds (distance) C4'-P energy: -41.259 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -40.693 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -56.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -759.913258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.913258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.913258 (E_RNA) where: Base-Base interactions energy: -514.678 where: short stacking energy: -226.991 Base-Backbone interact. energy: -1.449 local terms energy: -243.786451 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -69.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -712.954749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.954749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.954749 (E_RNA) where: Base-Base interactions energy: -479.765 where: short stacking energy: -218.912 Base-Backbone interact. energy: -0.662 local terms energy: -232.528219 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -55.370 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -592.534577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.534577 (E_RNA) where: Base-Base interactions energy: -402.122 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.252 local terms energy: -190.160684 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -29.016 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -559.780411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.780411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.780411 (E_RNA) where: Base-Base interactions energy: -358.817 where: short stacking energy: -164.984 Base-Backbone interact. energy: -1.010 local terms energy: -199.953089 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -495.021910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.021910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.021910 (E_RNA) where: Base-Base interactions energy: -325.484 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.474 local terms energy: -169.064609 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -36.677 flat angles C4'-P-C4' energy: -42.973 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -405.414433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.414433 (E_RNA) where: Base-Base interactions energy: -233.942 where: short stacking energy: -120.020 Base-Backbone interact. energy: -1.918 local terms energy: -169.555059 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -26.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -280.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.413316 (E_RNA) where: Base-Base interactions energy: -148.198 where: short stacking energy: -71.116 Base-Backbone interact. energy: 5.693 local terms energy: -137.908580 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 12.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -828.426368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.426368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.426368 (E_RNA) where: Base-Base interactions energy: -570.010 where: short stacking energy: -226.261 Base-Backbone interact. energy: -1.446 local terms energy: -256.970723 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -54.472 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -61.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -792.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.054871 (E_RNA) where: Base-Base interactions energy: -554.864 where: short stacking energy: -241.539 Base-Backbone interact. energy: 1.779 local terms energy: -238.969644 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -770.055101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.055101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.055101 (E_RNA) where: Base-Base interactions energy: -537.108 where: short stacking energy: -213.436 Base-Backbone interact. energy: -0.620 local terms energy: -232.326616 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -64.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -738.178782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.178782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.178782 (E_RNA) where: Base-Base interactions energy: -501.963 where: short stacking energy: -212.815 Base-Backbone interact. energy: -1.019 local terms energy: -235.196884 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -45.078 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -60.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -689.515385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.515385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.515385 (E_RNA) where: Base-Base interactions energy: -453.850 where: short stacking energy: -201.079 Base-Backbone interact. energy: -0.411 local terms energy: -235.254140 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -46.460 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -54.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -590.830003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.830003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.830003 (E_RNA) where: Base-Base interactions energy: -402.606 where: short stacking energy: -168.084 Base-Backbone interact. energy: -1.304 local terms energy: -186.919732 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -570.298659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.298659 (E_RNA) where: Base-Base interactions energy: -385.360 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.449 local terms energy: -184.489676 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -37.446 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -510.624442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.624442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.624442 (E_RNA) where: Base-Base interactions energy: -339.758 where: short stacking energy: -143.822 Base-Backbone interact. energy: 1.460 local terms energy: -172.326083 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -388.784243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.784243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.784243 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.966 local terms energy: -135.598562 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -35.503 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -288.418772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.418772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.418772 (E_RNA) where: Base-Base interactions energy: -146.605 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.867 local terms energy: -140.946862 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -829.864742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.864742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.864742 (E_RNA) where: Base-Base interactions energy: -588.678 where: short stacking energy: -235.727 Base-Backbone interact. energy: 1.095 local terms energy: -242.281503 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -48.241 flat angles C4'-P-C4' energy: -49.898 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -61.395 Dist. restrs. and SS energy: 0.000 (S_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: 220 Temperature: 0.950000 Total energy: -792.439378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.439378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.439378 (E_RNA) where: Base-Base interactions energy: -531.693 where: short stacking energy: -231.142 Base-Backbone interact. energy: -0.594 local terms energy: -260.152614 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -71.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -782.976548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.976548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.976548 (E_RNA) where: Base-Base interactions energy: -540.672 where: short stacking energy: -226.837 Base-Backbone interact. energy: -0.414 local terms energy: -241.891250 where: bonds (distance) C4'-P energy: -47.034 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -68.940 Dist. restrs. and SS energy: 0.000 (S_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: 220 Temperature: 1.050000 Total energy: -728.918166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.918166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.918166 (E_RNA) where: Base-Base interactions energy: -491.949 where: short stacking energy: -222.992 Base-Backbone interact. energy: -0.517 local terms energy: -236.451906 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -695.699511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.699511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.699511 (E_RNA) where: Base-Base interactions energy: -477.339 where: short stacking energy: -214.589 Base-Backbone interact. energy: -0.618 local terms energy: -217.742223 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -611.784994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.784994 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -164.457 Base-Backbone interact. energy: -2.289 local terms energy: -220.865207 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -549.422417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.422417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422417 (E_RNA) where: Base-Base interactions energy: -352.442 where: short stacking energy: -144.612 Base-Backbone interact. energy: -1.245 local terms energy: -195.734620 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -42.251 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -532.586299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.586299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.586299 (E_RNA) where: Base-Base interactions energy: -352.948 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.729 local terms energy: -178.909517 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -418.112093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.112093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.112093 (E_RNA) where: Base-Base interactions energy: -263.919 where: short stacking energy: -118.173 Base-Backbone interact. energy: 4.138 local terms energy: -158.330966 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -306.611598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.611598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.611598 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -79.455 Base-Backbone interact. energy: 2.442 local terms energy: -143.454166 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -832.030236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.030236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.030236 (E_RNA) where: Base-Base interactions energy: -579.399 where: short stacking energy: -239.032 Base-Backbone interact. energy: -1.831 local terms energy: -250.800012 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -63.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -834.465008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.465008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.465008 (E_RNA) where: Base-Base interactions energy: -583.822 where: short stacking energy: -254.176 Base-Backbone interact. energy: 0.279 local terms energy: -250.921828 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.000 (S_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: 221 Temperature: 1.000000 Total energy: -768.608252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.608252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.608252 (E_RNA) where: Base-Base interactions energy: -513.596 where: short stacking energy: -218.823 Base-Backbone interact. energy: -0.275 local terms energy: -254.737590 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -50.561 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.000 (S_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: 221 Temperature: 1.050000 Total energy: -728.490804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.490804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.490804 (E_RNA) where: Base-Base interactions energy: -494.931 where: short stacking energy: -223.997 Base-Backbone interact. energy: -2.409 local terms energy: -231.150615 where: bonds (distance) C4'-P energy: -49.608 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -673.783108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.783108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.783108 (E_RNA) where: Base-Base interactions energy: -463.572 where: short stacking energy: -192.990 Base-Backbone interact. energy: -0.408 local terms energy: -209.803507 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -616.486217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.486217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486217 (E_RNA) where: Base-Base interactions energy: -429.391 where: short stacking energy: -178.521 Base-Backbone interact. energy: -0.537 local terms energy: -186.558261 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -41.726 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -540.174699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.174699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.174699 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.991 local terms energy: -170.467224 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -476.638511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.638511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638511 (E_RNA) where: Base-Base interactions energy: -316.351 where: short stacking energy: -140.861 Base-Backbone interact. energy: 3.111 local terms energy: -163.398778 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -514.003607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.003607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.003607 (E_RNA) where: Base-Base interactions energy: -337.032 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.606 local terms energy: -176.366045 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -281.776715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.776715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.776715 (E_RNA) where: Base-Base interactions energy: -140.806 where: short stacking energy: -73.440 Base-Backbone interact. energy: -0.428 local terms energy: -140.542873 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -10.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -841.182414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.182414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.182414 (E_RNA) where: Base-Base interactions energy: -591.699 where: short stacking energy: -234.157 Base-Backbone interact. energy: 1.995 local terms energy: -251.478657 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -65.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -820.410783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.410783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.410783 (E_RNA) where: Base-Base interactions energy: -574.167 where: short stacking energy: -241.598 Base-Backbone interact. energy: -0.942 local terms energy: -245.301749 where: bonds (distance) C4'-P energy: -41.945 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -67.231 Dist. restrs. and SS energy: 0.000 (S_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: 222 Temperature: 1.000000 Total energy: -763.062942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.062942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.062942 (E_RNA) where: Base-Base interactions energy: -524.919 where: short stacking energy: -231.295 Base-Backbone interact. energy: -1.238 local terms energy: -236.905940 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -50.233 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -63.501 Dist. restrs. and SS energy: 0.000 (S_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: 222 Temperature: 1.050000 Total energy: -728.423420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.423420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.423420 (E_RNA) where: Base-Base interactions energy: -503.928 where: short stacking energy: -208.643 Base-Backbone interact. energy: -0.393 local terms energy: -224.102067 where: bonds (distance) C4'-P energy: -41.561 bonds (distance) P-C4' energy: -49.854 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -682.469224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.469224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.469224 (E_RNA) where: Base-Base interactions energy: -455.045 where: short stacking energy: -224.004 Base-Backbone interact. energy: -0.594 local terms energy: -226.830242 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -636.832721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.832721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.832721 (E_RNA) where: Base-Base interactions energy: -430.464 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.858 local terms energy: -205.511456 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -524.745288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745288 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.970 local terms energy: -194.330945 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -472.597033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.597033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.597033 (E_RNA) where: Base-Base interactions energy: -276.338 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.978 local terms energy: -195.280860 where: bonds (distance) C4'-P energy: -34.389 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -524.467847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.467847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467847 (E_RNA) where: Base-Base interactions energy: -351.492 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.597 local terms energy: -172.379339 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -282.699745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.699745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.699745 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -87.755 Base-Backbone interact. energy: -3.106 local terms energy: -129.138500 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -3.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -838.591082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.591082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.591082 (E_RNA) where: Base-Base interactions energy: -597.013 where: short stacking energy: -241.113 Base-Backbone interact. energy: -1.475 local terms energy: -240.103326 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -60.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -782.649228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.649228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.649228 (E_RNA) where: Base-Base interactions energy: -533.507 where: short stacking energy: -237.433 Base-Backbone interact. energy: -0.477 local terms energy: -248.665110 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -49.972 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -760.674256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.674256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.674256 (E_RNA) where: Base-Base interactions energy: -546.281 where: short stacking energy: -225.943 Base-Backbone interact. energy: 1.177 local terms energy: -215.569770 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -60.191 Dist. restrs. and SS energy: 0.000 (S_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: 223 Temperature: 1.050000 Total energy: -734.632284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.632284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.632284 (E_RNA) where: Base-Base interactions energy: -506.177 where: short stacking energy: -228.351 Base-Backbone interact. energy: -0.690 local terms energy: -227.764672 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -59.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -695.674263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.674263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.674263 (E_RNA) where: Base-Base interactions energy: -469.718 where: short stacking energy: -207.678 Base-Backbone interact. energy: -3.191 local terms energy: -222.765432 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -53.588 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -55.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -633.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.073343 (E_RNA) where: Base-Base interactions energy: -430.428 where: short stacking energy: -190.065 Base-Backbone interact. energy: -0.596 local terms energy: -202.049105 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -502.319981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.319981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.319981 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.867 local terms energy: -176.330811 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -539.777925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.777925 (E_RNA) where: Base-Base interactions energy: -361.178 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.853 local terms energy: -177.746809 where: bonds (distance) C4'-P energy: -45.448 bonds (distance) P-C4' energy: -36.632 flat angles C4'-P-C4' energy: -37.199 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -427.013191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.013191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.013191 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -126.942 Base-Backbone interact. energy: -1.344 local terms energy: -167.944227 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -315.092092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.092092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.092092 (E_RNA) where: Base-Base interactions energy: -179.468 where: short stacking energy: -105.826 Base-Backbone interact. energy: 2.664 local terms energy: -138.287905 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -36.388 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -8.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -842.301423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.301423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.301423 (E_RNA) where: Base-Base interactions energy: -603.224 where: short stacking energy: -251.264 Base-Backbone interact. energy: 3.284 local terms energy: -242.362138 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 0.950000 Total energy: -783.108687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.108687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.108687 (E_RNA) where: Base-Base interactions energy: -534.957 where: short stacking energy: -234.743 Base-Backbone interact. energy: 0.522 local terms energy: -248.673745 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 0.000 (S_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: 224 Temperature: 1.000000 Total energy: -763.001590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.001590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.001590 (E_RNA) where: Base-Base interactions energy: -526.003 where: short stacking energy: -224.108 Base-Backbone interact. energy: -0.330 local terms energy: -236.669119 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -61.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -754.585391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.585391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.585391 (E_RNA) where: Base-Base interactions energy: -515.360 where: short stacking energy: -209.426 Base-Backbone interact. energy: -0.971 local terms energy: -238.254827 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -705.092010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.092010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.092010 (E_RNA) where: Base-Base interactions energy: -475.571 where: short stacking energy: -215.306 Base-Backbone interact. energy: -1.196 local terms energy: -228.325372 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -51.234 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -64.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -641.330212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.330212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.330212 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -193.904 Base-Backbone interact. energy: -0.858 local terms energy: -219.836123 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -30.613 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -588.254109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.254109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.254109 (E_RNA) where: Base-Base interactions energy: -402.823 where: short stacking energy: -172.808 Base-Backbone interact. energy: -0.829 local terms energy: -184.602171 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -438.607958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.607958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.607958 (E_RNA) where: Base-Base interactions energy: -269.098 where: short stacking energy: -125.638 Base-Backbone interact. energy: 0.652 local terms energy: -170.162227 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -37.794 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -422.451579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.451579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.451579 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.702 local terms energy: -170.306224 where: bonds (distance) C4'-P energy: -38.897 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -321.330578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.330578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.330578 (E_RNA) where: Base-Base interactions energy: -170.542 where: short stacking energy: -96.686 Base-Backbone interact. energy: 0.066 local terms energy: -150.854839 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -828.108268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.108268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.108268 (E_RNA) where: Base-Base interactions energy: -576.363 where: short stacking energy: -247.443 Base-Backbone interact. energy: -4.007 local terms energy: -247.737541 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -52.961 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -31.385 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -791.379644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.379644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.379644 (E_RNA) where: Base-Base interactions energy: -536.131 where: short stacking energy: -232.668 Base-Backbone interact. energy: -0.783 local terms energy: -254.465854 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_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: 225 Temperature: 1.000000 Total energy: -770.833587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.833587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.833587 (E_RNA) where: Base-Base interactions energy: -536.423 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.211 local terms energy: -234.199364 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -50.510 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -60.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -777.049029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.049029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.049029 (E_RNA) where: Base-Base interactions energy: -533.528 where: short stacking energy: -231.407 Base-Backbone interact. energy: -0.093 local terms energy: -243.427803 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -29.495 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -710.441255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.441255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.441255 (E_RNA) where: Base-Base interactions energy: -494.097 where: short stacking energy: -219.501 Base-Backbone interact. energy: -0.444 local terms energy: -215.900707 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -649.032460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.032460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.032460 (E_RNA) where: Base-Base interactions energy: -455.617 where: short stacking energy: -200.979 Base-Backbone interact. energy: -1.091 local terms energy: -192.324670 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -37.323 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -595.813020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.813020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.813020 (E_RNA) where: Base-Base interactions energy: -412.731 where: short stacking energy: -180.863 Base-Backbone interact. energy: -0.337 local terms energy: -182.745434 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -407.207974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.207974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.207974 (E_RNA) where: Base-Base interactions energy: -227.441 where: short stacking energy: -112.165 Base-Backbone interact. energy: 0.061 local terms energy: -179.828627 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -407.081711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.081711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.081711 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -125.786 Base-Backbone interact. energy: 1.643 local terms energy: -138.955072 where: bonds (distance) C4'-P energy: -36.250 bonds (distance) P-C4' energy: -37.130 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -343.058475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.058475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.058475 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -98.558 Base-Backbone interact. energy: -0.286 local terms energy: -138.640222 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -822.308988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.308988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.308988 (E_RNA) where: Base-Base interactions energy: -576.165 where: short stacking energy: -255.878 Base-Backbone interact. energy: 0.441 local terms energy: -246.585447 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -68.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -784.392230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.392230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.392230 (E_RNA) where: Base-Base interactions energy: -541.632 where: short stacking energy: -229.288 Base-Backbone interact. energy: -0.684 local terms energy: -242.075583 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -48.626 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -38.203 tors. eta vs tors. theta energy: -61.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -805.654189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.654189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.654189 (E_RNA) where: Base-Base interactions energy: -560.584 where: short stacking energy: -240.393 Base-Backbone interact. energy: 1.017 local terms energy: -246.086876 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -70.637 Dist. restrs. and SS energy: 0.000 (S_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: 226 Temperature: 1.050000 Total energy: -762.761183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.761183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.761183 (E_RNA) where: Base-Base interactions energy: -534.500 where: short stacking energy: -231.706 Base-Backbone interact. energy: 0.436 local terms energy: -228.697916 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -64.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -665.643693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.643693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.643693 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -197.916 Base-Backbone interact. energy: -1.395 local terms energy: -222.262646 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -43.955 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -32.992 tors. eta vs tors. theta energy: -55.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -636.166108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.166108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.166108 (E_RNA) where: Base-Base interactions energy: -423.856 where: short stacking energy: -195.516 Base-Backbone interact. energy: -0.564 local terms energy: -211.745804 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -29.964 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -613.257674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.257674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.257674 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -183.285 Base-Backbone interact. energy: -0.292 local terms energy: -203.916248 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -51.455 flat angles P-C4'-P energy: -29.520 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -402.309868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.309868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.309868 (E_RNA) where: Base-Base interactions energy: -222.607 where: short stacking energy: -105.554 Base-Backbone interact. energy: 2.402 local terms energy: -182.103974 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -427.791375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.791375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.791375 (E_RNA) where: Base-Base interactions energy: -283.802 where: short stacking energy: -116.793 Base-Backbone interact. energy: -1.464 local terms energy: -142.524693 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -323.451988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.451988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.451988 (E_RNA) where: Base-Base interactions energy: -184.013 where: short stacking energy: -89.406 Base-Backbone interact. energy: 1.649 local terms energy: -141.088051 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -829.851872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.851872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.851872 (E_RNA) where: Base-Base interactions energy: -574.343 where: short stacking energy: -252.620 Base-Backbone interact. energy: -0.829 local terms energy: -254.680394 where: bonds (distance) C4'-P energy: -44.893 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -54.858 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -67.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -822.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.662088 (E_RNA) where: Base-Base interactions energy: -572.824 where: short stacking energy: -222.925 Base-Backbone interact. energy: -1.565 local terms energy: -248.273224 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -781.543047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.543047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.543047 (E_RNA) where: Base-Base interactions energy: -524.068 where: short stacking energy: -238.156 Base-Backbone interact. energy: -0.904 local terms energy: -256.571207 where: bonds (distance) C4'-P energy: -51.962 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -53.037 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -67.115 Dist. restrs. and SS energy: 0.000 (S_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: 227 Temperature: 1.050000 Total energy: -736.563565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.563565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.563565 (E_RNA) where: Base-Base interactions energy: -509.975 where: short stacking energy: -221.008 Base-Backbone interact. energy: -1.744 local terms energy: -224.844202 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -48.733 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -65.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -659.911607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.911607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.911607 (E_RNA) where: Base-Base interactions energy: -451.174 where: short stacking energy: -197.950 Base-Backbone interact. energy: -0.865 local terms energy: -207.872098 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -47.711 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -27.643 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -632.008274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.008274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.008274 (E_RNA) where: Base-Base interactions energy: -414.676 where: short stacking energy: -175.879 Base-Backbone interact. energy: -0.324 local terms energy: -217.008008 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -42.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -608.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803210 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -166.603 Base-Backbone interact. energy: -1.476 local terms energy: -195.291776 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -32.735 tors. eta vs tors. theta energy: -42.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -423.705593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.705593 (E_RNA) where: Base-Base interactions energy: -234.523 where: short stacking energy: -112.144 Base-Backbone interact. energy: -0.349 local terms energy: -188.833834 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -13.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -370.381796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.381796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.381796 (E_RNA) where: Base-Base interactions energy: -219.816 where: short stacking energy: -109.567 Base-Backbone interact. energy: 5.572 local terms energy: -156.138242 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -291.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.962745 (E_RNA) where: Base-Base interactions energy: -137.404 where: short stacking energy: -76.955 Base-Backbone interact. energy: -1.090 local terms energy: -153.468251 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -841.662367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.662367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.662367 (E_RNA) where: Base-Base interactions energy: -586.630 where: short stacking energy: -255.105 Base-Backbone interact. energy: -1.395 local terms energy: -253.638065 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -814.405339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.405339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.405339 (E_RNA) where: Base-Base interactions energy: -561.986 where: short stacking energy: -256.904 Base-Backbone interact. energy: -1.184 local terms energy: -251.235350 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -788.616194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.616194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.616194 (E_RNA) where: Base-Base interactions energy: -535.740 where: short stacking energy: -212.063 Base-Backbone interact. energy: -1.326 local terms energy: -251.550192 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -63.707 Dist. restrs. and SS energy: 0.000 (S_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: 228 Temperature: 1.050000 Total energy: -721.559387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.559387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.559387 (E_RNA) where: Base-Base interactions energy: -483.724 where: short stacking energy: -211.666 Base-Backbone interact. energy: -2.579 local terms energy: -235.256613 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -59.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -680.128911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.128911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.128911 (E_RNA) where: Base-Base interactions energy: -451.197 where: short stacking energy: -191.154 Base-Backbone interact. energy: -0.790 local terms energy: -228.141863 where: bonds (distance) C4'-P energy: -49.177 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -635.587276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.587276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.587276 (E_RNA) where: Base-Base interactions energy: -441.026 where: short stacking energy: -193.590 Base-Backbone interact. energy: -1.393 local terms energy: -193.168942 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -42.230 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -602.495128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.495128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.495128 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -169.902 Base-Backbone interact. energy: 0.212 local terms energy: -183.166602 where: bonds (distance) C4'-P energy: -37.480 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -40.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -411.133680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.133680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.133680 (E_RNA) where: Base-Base interactions energy: -238.145 where: short stacking energy: -94.980 Base-Backbone interact. energy: -0.225 local terms energy: -172.763660 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -36.620 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -401.208929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.208929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.208929 (E_RNA) where: Base-Base interactions energy: -230.679 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.310 local terms energy: -170.220020 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -334.255742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.255742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.255742 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -97.421 Base-Backbone interact. energy: -1.496 local terms energy: -148.475982 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: 4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -832.948022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.948022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.948022 (E_RNA) where: Base-Base interactions energy: -579.742 where: short stacking energy: -236.853 Base-Backbone interact. energy: 0.833 local terms energy: -254.039371 where: bonds (distance) C4'-P energy: -56.072 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -60.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -811.141256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.141256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.141256 (E_RNA) where: Base-Base interactions energy: -551.353 where: short stacking energy: -243.894 Base-Backbone interact. energy: 0.471 local terms energy: -260.259178 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -71.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -773.553771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.553771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.553771 (E_RNA) where: Base-Base interactions energy: -530.539 where: short stacking energy: -223.354 Base-Backbone interact. energy: -1.770 local terms energy: -241.245490 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -63.308 Dist. restrs. and SS energy: 0.000 (S_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: 229 Temperature: 1.050000 Total energy: -729.658395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.658395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.658395 (E_RNA) where: Base-Base interactions energy: -505.186 where: short stacking energy: -234.303 Base-Backbone interact. energy: -2.351 local terms energy: -222.121339 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -685.686167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.686167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.686167 (E_RNA) where: Base-Base interactions energy: -465.033 where: short stacking energy: -203.742 Base-Backbone interact. energy: -1.910 local terms energy: -218.743411 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -592.847741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847741 (E_RNA) where: Base-Base interactions energy: -400.525 where: short stacking energy: -168.189 Base-Backbone interact. energy: -1.509 local terms energy: -190.814083 where: bonds (distance) C4'-P energy: -33.671 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -563.699250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.699250 (E_RNA) where: Base-Base interactions energy: -367.111 where: short stacking energy: -177.429 Base-Backbone interact. energy: -1.531 local terms energy: -195.056788 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -458.280223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.280223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.280223 (E_RNA) where: Base-Base interactions energy: -275.659 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.369 local terms energy: -182.252202 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -384.346309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.346309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.346309 (E_RNA) where: Base-Base interactions energy: -214.197 where: short stacking energy: -110.495 Base-Backbone interact. energy: 0.358 local terms energy: -170.506718 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -42.410 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -10.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -314.092075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.092075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.092075 (E_RNA) where: Base-Base interactions energy: -183.645 where: short stacking energy: -90.678 Base-Backbone interact. energy: 1.081 local terms energy: -131.527331 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -842.788937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.788937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.788937 (E_RNA) where: Base-Base interactions energy: -583.245 where: short stacking energy: -238.927 Base-Backbone interact. energy: -1.955 local terms energy: -257.589536 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -53.196 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -814.442235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.442235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.442235 (E_RNA) where: Base-Base interactions energy: -567.967 where: short stacking energy: -239.055 Base-Backbone interact. energy: 0.359 local terms energy: -246.834219 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -64.915 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 1.000000 Total energy: -784.472116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.472116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.472116 (E_RNA) where: Base-Base interactions energy: -530.769 where: short stacking energy: -232.651 Base-Backbone interact. energy: -0.804 local terms energy: -252.899622 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -51.397 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -64.866 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 1.050000 Total energy: -709.389453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.389453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.389453 (E_RNA) where: Base-Base interactions energy: -480.389 where: short stacking energy: -218.340 Base-Backbone interact. energy: -0.354 local terms energy: -228.647105 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -48.956 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.000 (S_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: 230 Temperature: 1.100000 Total energy: -659.884244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.884244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.884244 (E_RNA) where: Base-Base interactions energy: -437.095 where: short stacking energy: -194.786 Base-Backbone interact. energy: -0.817 local terms energy: -221.971750 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -44.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -658.638442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.638442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.638442 (E_RNA) where: Base-Base interactions energy: -446.538 where: short stacking energy: -190.571 Base-Backbone interact. energy: 0.025 local terms energy: -212.125160 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -44.216 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -525.887287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.887287 (E_RNA) where: Base-Base interactions energy: -349.261 where: short stacking energy: -167.463 Base-Backbone interact. energy: -1.097 local terms energy: -175.529524 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -38.466 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -460.822889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.822889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.822889 (E_RNA) where: Base-Base interactions energy: -261.206 where: short stacking energy: -141.169 Base-Backbone interact. energy: -1.280 local terms energy: -198.336564 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -391.514111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514111 (E_RNA) where: Base-Base interactions energy: -242.389 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.368 local terms energy: -148.757028 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -362.788735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.788735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.788735 (E_RNA) where: Base-Base interactions energy: -213.454 where: short stacking energy: -109.950 Base-Backbone interact. energy: -1.540 local terms energy: -147.794069 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -44.666 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -8.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -843.509965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.509965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.509965 (E_RNA) where: Base-Base interactions energy: -582.844 where: short stacking energy: -246.530 Base-Backbone interact. energy: -0.575 local terms energy: -260.090190 where: bonds (distance) C4'-P energy: -47.864 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -815.296039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.296039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.296039 (E_RNA) where: Base-Base interactions energy: -578.228 where: short stacking energy: -244.677 Base-Backbone interact. energy: -1.096 local terms energy: -235.971519 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -64.581 Dist. restrs. and SS energy: 0.000 (S_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: 231 Temperature: 1.000000 Total energy: -775.593416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.593416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.593416 (E_RNA) where: Base-Base interactions energy: -531.633 where: short stacking energy: -236.032 Base-Backbone interact. energy: -0.979 local terms energy: -242.981683 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.000 (S_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: 231 Temperature: 1.050000 Total energy: -695.838958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.838958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.838958 (E_RNA) where: Base-Base interactions energy: -478.478 where: short stacking energy: -202.981 Base-Backbone interact. energy: -0.358 local terms energy: -217.002727 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -54.939 Dist. restrs. and SS energy: 0.000 (S_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: 231 Temperature: 1.100000 Total energy: -704.644338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.644338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.644338 (E_RNA) where: Base-Base interactions energy: -465.148 where: short stacking energy: -222.735 Base-Backbone interact. energy: 2.000 local terms energy: -241.496367 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -652.374130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.374130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.374130 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -199.441 Base-Backbone interact. energy: 1.928 local terms energy: -211.628703 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -563.441853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441853 (E_RNA) where: Base-Base interactions energy: -376.304 where: short stacking energy: -174.166 Base-Backbone interact. energy: -0.303 local terms energy: -186.834013 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -41.252 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -471.042795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.042795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.042795 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -144.567 Base-Backbone interact. energy: -1.443 local terms energy: -158.046842 where: bonds (distance) C4'-P energy: -32.992 bonds (distance) P-C4' energy: -37.782 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -406.845960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.845960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.845960 (E_RNA) where: Base-Base interactions energy: -248.004 where: short stacking energy: -112.723 Base-Backbone interact. energy: -1.060 local terms energy: -157.781872 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -379.649358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649358 (E_RNA) where: Base-Base interactions energy: -228.638 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.437 local terms energy: -150.574471 where: bonds (distance) C4'-P energy: -37.297 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -853.569119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.569119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.569119 (E_RNA) where: Base-Base interactions energy: -601.188 where: short stacking energy: -258.026 Base-Backbone interact. energy: -1.023 local terms energy: -251.357727 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -69.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -812.719224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.719224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.719224 (E_RNA) where: Base-Base interactions energy: -562.245 where: short stacking energy: -223.664 Base-Backbone interact. energy: -0.272 local terms energy: -250.202508 where: bonds (distance) C4'-P energy: -51.833 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -63.171 Dist. restrs. and SS energy: 0.000 (S_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: 232 Temperature: 1.000000 Total energy: -764.312931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.312931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.312931 (E_RNA) where: Base-Base interactions energy: -529.106 where: short stacking energy: -240.118 Base-Backbone interact. energy: -1.828 local terms energy: -233.378803 where: bonds (distance) C4'-P energy: -39.829 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -701.471984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.471984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.471984 (E_RNA) where: Base-Base interactions energy: -470.668 where: short stacking energy: -213.513 Base-Backbone interact. energy: -0.274 local terms energy: -230.529890 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -705.431712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.431712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.431712 (E_RNA) where: Base-Base interactions energy: -476.263 where: short stacking energy: -203.707 Base-Backbone interact. energy: -0.849 local terms energy: -228.320269 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -56.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -661.803908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.803908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.803908 (E_RNA) where: Base-Base interactions energy: -449.893 where: short stacking energy: -187.068 Base-Backbone interact. energy: -1.554 local terms energy: -210.356989 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -554.020226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.020226 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.754 local terms energy: -201.790524 where: bonds (distance) C4'-P energy: -46.500 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -399.239547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.239547 (E_RNA) where: Base-Base interactions energy: -234.945 where: short stacking energy: -134.889 Base-Backbone interact. energy: -0.160 local terms energy: -164.134419 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -382.209519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.209519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.209519 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.354 local terms energy: -154.862746 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -35.920 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -14.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -318.335976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.335976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.335976 (E_RNA) where: Base-Base interactions energy: -167.335 where: short stacking energy: -96.736 Base-Backbone interact. energy: -1.044 local terms energy: -149.956798 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -833.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.202489 (E_RNA) where: Base-Base interactions energy: -585.029 where: short stacking energy: -248.977 Base-Backbone interact. energy: -0.482 local terms energy: -247.690884 where: bonds (distance) C4'-P energy: -41.350 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -52.047 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -803.268532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.268532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.268532 (E_RNA) where: Base-Base interactions energy: -550.145 where: short stacking energy: -242.572 Base-Backbone interact. energy: -0.248 local terms energy: -252.875496 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -61.226 Dist. restrs. and SS energy: 0.000 (S_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: 233 Temperature: 1.000000 Total energy: -744.652028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.652028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.652028 (E_RNA) where: Base-Base interactions energy: -504.656 where: short stacking energy: -228.727 Base-Backbone interact. energy: -1.961 local terms energy: -238.034947 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -35.634 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -749.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.355823 (E_RNA) where: Base-Base interactions energy: -522.277 where: short stacking energy: -228.326 Base-Backbone interact. energy: -1.058 local terms energy: -226.020961 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -47.288 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.000 (S_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: 233 Temperature: 1.100000 Total energy: -659.784350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.784350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.784350 (E_RNA) where: Base-Base interactions energy: -442.487 where: short stacking energy: -185.129 Base-Backbone interact. energy: -2.409 local terms energy: -214.888293 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -52.118 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -664.184104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.184104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.184104 (E_RNA) where: Base-Base interactions energy: -458.434 where: short stacking energy: -193.366 Base-Backbone interact. energy: -1.456 local terms energy: -204.294928 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -500.419825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.419825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.419825 (E_RNA) where: Base-Base interactions energy: -311.831 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.610 local terms energy: -187.979670 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -41.438 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -449.801629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.801629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.801629 (E_RNA) where: Base-Base interactions energy: -266.819 where: short stacking energy: -127.784 Base-Backbone interact. energy: -2.381 local terms energy: -180.602077 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -385.273756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.273756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.273756 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -100.845 Base-Backbone interact. energy: 1.641 local terms energy: -153.083681 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -307.562225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.562225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.562225 (E_RNA) where: Base-Base interactions energy: -179.805 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.079 local terms energy: -127.677548 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -823.900275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.900275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.900275 (E_RNA) where: Base-Base interactions energy: -579.033 where: short stacking energy: -248.946 Base-Backbone interact. energy: -2.392 local terms energy: -242.475562 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -49.225 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.677758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.677758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.677758 (E_RNA) where: Base-Base interactions energy: -568.523 where: short stacking energy: -238.813 Base-Backbone interact. energy: -0.228 local terms energy: -247.927285 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -49.002 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.000000 Total energy: -777.357009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.357009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.357009 (E_RNA) where: Base-Base interactions energy: -532.276 where: short stacking energy: -232.897 Base-Backbone interact. energy: -1.184 local terms energy: -243.896879 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -70.430 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.050000 Total energy: -722.092515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.092515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.092515 (E_RNA) where: Base-Base interactions energy: -497.809 where: short stacking energy: -224.340 Base-Backbone interact. energy: 0.456 local terms energy: -224.739379 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -697.882437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.882437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.882437 (E_RNA) where: Base-Base interactions energy: -462.141 where: short stacking energy: -208.119 Base-Backbone interact. energy: 0.603 local terms energy: -236.344386 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -621.365208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.365208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.365208 (E_RNA) where: Base-Base interactions energy: -429.875 where: short stacking energy: -187.365 Base-Backbone interact. energy: -0.336 local terms energy: -191.153990 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -509.546054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546054 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.749 local terms energy: -176.701668 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -431.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.891619 (E_RNA) where: Base-Base interactions energy: -269.648 where: short stacking energy: -115.540 Base-Backbone interact. energy: 4.073 local terms energy: -166.317159 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -366.362086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.362086 (E_RNA) where: Base-Base interactions energy: -233.170 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.831 local terms energy: -132.360887 where: bonds (distance) C4'-P energy: -34.254 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -18.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -304.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.306768 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -90.881 Base-Backbone interact. energy: 0.513 local terms energy: -142.751040 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -827.863377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.863377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.863377 (E_RNA) where: Base-Base interactions energy: -583.442 where: short stacking energy: -230.424 Base-Backbone interact. energy: -1.733 local terms energy: -242.688093 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -40.036 tors. eta vs tors. theta energy: -64.660 Dist. restrs. and SS energy: 0.000 (S_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: 235 Temperature: 0.950000 Total energy: -797.384392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.384392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.384392 (E_RNA) where: Base-Base interactions energy: -541.056 where: short stacking energy: -254.231 Base-Backbone interact. energy: -1.628 local terms energy: -254.700276 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -49.695 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -34.790 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -796.205419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.205419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.205419 (E_RNA) where: Base-Base interactions energy: -560.940 where: short stacking energy: -252.806 Base-Backbone interact. energy: 1.186 local terms energy: -236.451513 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -69.278 Dist. restrs. and SS energy: 0.000 (S_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: 235 Temperature: 1.050000 Total energy: -740.571062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.571062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.571062 (E_RNA) where: Base-Base interactions energy: -506.684 where: short stacking energy: -215.329 Base-Backbone interact. energy: -1.426 local terms energy: -232.461001 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -62.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -691.598386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.598386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.598386 (E_RNA) where: Base-Base interactions energy: -468.754 where: short stacking energy: -206.116 Base-Backbone interact. energy: -1.268 local terms energy: -221.576110 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -57.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -614.797087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.797087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.797087 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -196.725 Base-Backbone interact. energy: 0.028 local terms energy: -195.668746 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -503.167329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167329 (E_RNA) where: Base-Base interactions energy: -319.406 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.774 local terms energy: -182.987401 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -33.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -468.489856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.489856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.489856 (E_RNA) where: Base-Base interactions energy: -300.683 where: short stacking energy: -145.157 Base-Backbone interact. energy: -1.666 local terms energy: -166.140720 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -312.474859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.474859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.474859 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -91.261 Base-Backbone interact. energy: 0.211 local terms energy: -155.702682 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -40.703 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -286.036570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.036570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.036570 (E_RNA) where: Base-Base interactions energy: -159.291 where: short stacking energy: -75.058 Base-Backbone interact. energy: 1.307 local terms energy: -128.052073 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -40.181 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -817.856704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.856704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.856704 (E_RNA) where: Base-Base interactions energy: -569.793 where: short stacking energy: -231.601 Base-Backbone interact. energy: -0.461 local terms energy: -247.603172 where: bonds (distance) C4'-P energy: -49.901 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -50.082 flat angles P-C4'-P energy: -37.051 tors. eta vs tors. theta energy: -60.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -788.187881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.187881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.187881 (E_RNA) where: Base-Base interactions energy: -522.887 where: short stacking energy: -238.338 Base-Backbone interact. energy: -1.467 local terms energy: -263.834093 where: bonds (distance) C4'-P energy: -47.271 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -38.208 tors. eta vs tors. theta energy: -72.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -818.754516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.754516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.754516 (E_RNA) where: Base-Base interactions energy: -569.713 where: short stacking energy: -252.769 Base-Backbone interact. energy: -2.021 local terms energy: -247.021211 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -69.236 Dist. restrs. and SS energy: 0.000 (S_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: 236 Temperature: 1.050000 Total energy: -750.459946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.459946 (E_RNA) where: Base-Base interactions energy: -511.595 where: short stacking energy: -234.094 Base-Backbone interact. energy: -0.743 local terms energy: -238.122493 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -62.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -700.088863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.088863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.088863 (E_RNA) where: Base-Base interactions energy: -464.589 where: short stacking energy: -190.872 Base-Backbone interact. energy: 0.437 local terms energy: -235.937190 where: bonds (distance) C4'-P energy: -46.948 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -55.012 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -54.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -617.202703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.202703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.202703 (E_RNA) where: Base-Base interactions energy: -427.915 where: short stacking energy: -178.410 Base-Backbone interact. energy: -0.028 local terms energy: -189.259322 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -511.557595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.557595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.557595 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -159.535 Base-Backbone interact. energy: -1.812 local terms energy: -175.533229 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -484.460868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.460868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.460868 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -146.189 Base-Backbone interact. energy: -2.145 local terms energy: -175.137721 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -23.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -327.460427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.460427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.460427 (E_RNA) where: Base-Base interactions energy: -163.988 where: short stacking energy: -83.933 Base-Backbone interact. energy: 0.748 local terms energy: -164.220852 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -309.042550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.042550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.042550 (E_RNA) where: Base-Base interactions energy: -160.175 where: short stacking energy: -106.491 Base-Backbone interact. energy: 0.006 local terms energy: -148.874166 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -829.359128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.359128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.359128 (E_RNA) where: Base-Base interactions energy: -575.263 where: short stacking energy: -239.322 Base-Backbone interact. energy: -0.194 local terms energy: -253.902068 where: bonds (distance) C4'-P energy: -48.545 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -68.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -827.105358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.105358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.105358 (E_RNA) where: Base-Base interactions energy: -572.061 where: short stacking energy: -241.136 Base-Backbone interact. energy: -2.198 local terms energy: -252.846202 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -68.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -789.281687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.281687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.281687 (E_RNA) where: Base-Base interactions energy: -529.317 where: short stacking energy: -242.703 Base-Backbone interact. energy: -2.865 local terms energy: -257.099985 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -55.074 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 0.000 (S_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: 237 Temperature: 1.050000 Total energy: -773.068800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.068800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.068800 (E_RNA) where: Base-Base interactions energy: -530.366 where: short stacking energy: -234.711 Base-Backbone interact. energy: -0.651 local terms energy: -242.051819 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -690.975946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.975946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.975946 (E_RNA) where: Base-Base interactions energy: -462.794 where: short stacking energy: -201.406 Base-Backbone interact. energy: -2.377 local terms energy: -225.805336 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -628.344852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.344852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.344852 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -180.660 Base-Backbone interact. energy: -1.514 local terms energy: -209.319352 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -45.733 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -514.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761150 (E_RNA) where: Base-Base interactions energy: -329.633 where: short stacking energy: -147.773 Base-Backbone interact. energy: -1.506 local terms energy: -183.621765 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -422.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.674566 (E_RNA) where: Base-Base interactions energy: -252.691 where: short stacking energy: -107.544 Base-Backbone interact. energy: -1.982 local terms energy: -168.001738 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -43.678 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -351.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.285540 (E_RNA) where: Base-Base interactions energy: -219.793 where: short stacking energy: -94.025 Base-Backbone interact. energy: -0.453 local terms energy: -131.039291 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: 1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -318.536655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.536655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.536655 (E_RNA) where: Base-Base interactions energy: -168.295 where: short stacking energy: -85.870 Base-Backbone interact. energy: -0.494 local terms energy: -149.747811 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -47.117 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -841.100974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.100974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.100974 (E_RNA) where: Base-Base interactions energy: -593.773 where: short stacking energy: -246.461 Base-Backbone interact. energy: -1.459 local terms energy: -245.869769 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -58.372 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -815.102932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.102932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.102932 (E_RNA) where: Base-Base interactions energy: -569.147 where: short stacking energy: -235.010 Base-Backbone interact. energy: -1.819 local terms energy: -244.137011 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -41.608 tors. eta vs tors. theta energy: -65.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -751.320631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.320631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.320631 (E_RNA) where: Base-Base interactions energy: -506.825 where: short stacking energy: -211.469 Base-Backbone interact. energy: -0.060 local terms energy: -244.435755 where: bonds (distance) C4'-P energy: -51.500 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.000 (S_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: 238 Temperature: 1.050000 Total energy: -735.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.595557 (E_RNA) where: Base-Base interactions energy: -489.268 where: short stacking energy: -216.228 Base-Backbone interact. energy: 0.260 local terms energy: -246.587808 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -659.210534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.210534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.210534 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -201.067 Base-Backbone interact. energy: -0.839 local terms energy: -228.265255 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -53.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -643.587203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.587203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.587203 (E_RNA) where: Base-Base interactions energy: -448.628 where: short stacking energy: -198.820 Base-Backbone interact. energy: -1.358 local terms energy: -193.600258 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -29.135 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -536.328143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.328143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328143 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -144.208 Base-Backbone interact. energy: 1.169 local terms energy: -198.368535 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -448.809656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.809656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.809656 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.676 local terms energy: -161.252167 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -401.598600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598600 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -98.521 Base-Backbone interact. energy: -1.492 local terms energy: -156.102309 where: bonds (distance) C4'-P energy: -32.070 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -303.600013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.600013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.600013 (E_RNA) where: Base-Base interactions energy: -170.905 where: short stacking energy: -89.741 Base-Backbone interact. energy: 3.076 local terms energy: -135.771108 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -822.901833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.901833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.901833 (E_RNA) where: Base-Base interactions energy: -571.450 where: short stacking energy: -236.013 Base-Backbone interact. energy: -0.486 local terms energy: -250.966131 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -68.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -819.772582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.772582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.772582 (E_RNA) where: Base-Base interactions energy: -570.301 where: short stacking energy: -252.136 Base-Backbone interact. energy: 0.621 local terms energy: -250.092380 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -47.541 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -66.947 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.000000 Total energy: -739.114527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.114527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.114527 (E_RNA) where: Base-Base interactions energy: -515.211 where: short stacking energy: -211.587 Base-Backbone interact. energy: -0.108 local terms energy: -223.796176 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -51.940 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -54.872 Dist. restrs. and SS energy: 0.000 (S_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: 239 Temperature: 1.050000 Total energy: -749.477865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.477865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.477865 (E_RNA) where: Base-Base interactions energy: -507.637 where: short stacking energy: -224.714 Base-Backbone interact. energy: -0.435 local terms energy: -241.406365 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -65.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -652.746243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.746243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.746243 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -197.507 Base-Backbone interact. energy: -1.296 local terms energy: -212.819241 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -54.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -649.918011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.918011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.918011 (E_RNA) where: Base-Base interactions energy: -431.900 where: short stacking energy: -178.724 Base-Backbone interact. energy: 0.995 local terms energy: -219.013073 where: bonds (distance) C4'-P energy: -51.190 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -50.229 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -526.642441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642441 (E_RNA) where: Base-Base interactions energy: -302.830 where: short stacking energy: -134.764 Base-Backbone interact. energy: -0.798 local terms energy: -223.014285 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -400.621575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.621575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.621575 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -111.366 Base-Backbone interact. energy: 1.146 local terms energy: -158.012579 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -36.790 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -346.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.768519 (E_RNA) where: Base-Base interactions energy: -188.156 where: short stacking energy: -87.617 Base-Backbone interact. energy: -1.047 local terms energy: -157.564801 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -283.298363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.298363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.298363 (E_RNA) where: Base-Base interactions energy: -135.039 where: short stacking energy: -73.747 Base-Backbone interact. energy: -1.103 local terms energy: -147.155735 where: bonds (distance) C4'-P energy: -43.342 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -833.532256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.532256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.532256 (E_RNA) where: Base-Base interactions energy: -575.923 where: short stacking energy: -233.518 Base-Backbone interact. energy: -0.911 local terms energy: -256.697851 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -67.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -816.296014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.296014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.296014 (E_RNA) where: Base-Base interactions energy: -560.117 where: short stacking energy: -234.211 Base-Backbone interact. energy: -1.098 local terms energy: -255.080829 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -66.686 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.000000 Total energy: -775.429977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.429977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.429977 (E_RNA) where: Base-Base interactions energy: -539.939 where: short stacking energy: -257.041 Base-Backbone interact. energy: -0.863 local terms energy: -234.627747 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -69.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -729.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.920037 (E_RNA) where: Base-Base interactions energy: -519.503 where: short stacking energy: -205.413 Base-Backbone interact. energy: -1.027 local terms energy: -209.390150 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.000 (S_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: 240 Temperature: 1.100000 Total energy: -664.347381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.347381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.347381 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -190.054 Base-Backbone interact. energy: -0.407 local terms energy: -231.083744 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -54.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -627.434351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.434351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.434351 (E_RNA) where: Base-Base interactions energy: -429.428 where: short stacking energy: -198.687 Base-Backbone interact. energy: 0.813 local terms energy: -198.818994 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -536.463076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.463076 (E_RNA) where: Base-Base interactions energy: -352.406 where: short stacking energy: -178.444 Base-Backbone interact. energy: -0.309 local terms energy: -183.748019 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -40.796 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -57.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -417.151136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.151136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.151136 (E_RNA) where: Base-Base interactions energy: -251.363 where: short stacking energy: -129.986 Base-Backbone interact. energy: 0.432 local terms energy: -166.219581 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -338.550276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.550276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.550276 (E_RNA) where: Base-Base interactions energy: -198.792 where: short stacking energy: -91.366 Base-Backbone interact. energy: 2.244 local terms energy: -142.002673 where: bonds (distance) C4'-P energy: -49.680 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -315.063206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.063206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.063206 (E_RNA) where: Base-Base interactions energy: -178.361 where: short stacking energy: -99.956 Base-Backbone interact. energy: -0.842 local terms energy: -135.859731 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -801.994926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.994926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.994926 (E_RNA) where: Base-Base interactions energy: -544.552 where: short stacking energy: -225.928 Base-Backbone interact. energy: -0.404 local terms energy: -257.038313 where: bonds (distance) C4'-P energy: -50.388 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -67.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -807.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.667739 (E_RNA) where: Base-Base interactions energy: -562.012 where: short stacking energy: -222.078 Base-Backbone interact. energy: -1.723 local terms energy: -243.933201 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -55.255 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_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: 241 Temperature: 1.000000 Total energy: -780.020478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.020478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.020478 (E_RNA) where: Base-Base interactions energy: -522.458 where: short stacking energy: -242.800 Base-Backbone interact. energy: -0.780 local terms energy: -256.782608 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -71.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -714.680757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.680757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.680757 (E_RNA) where: Base-Base interactions energy: -482.559 where: short stacking energy: -207.003 Base-Backbone interact. energy: -1.743 local terms energy: -230.378806 where: bonds (distance) C4'-P energy: -49.638 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -54.590 Dist. restrs. and SS energy: 0.000 (S_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: 241 Temperature: 1.100000 Total energy: -665.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.367488 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -189.729 Base-Backbone interact. energy: -0.175 local terms energy: -222.230315 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -51.577 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -54.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -617.072465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.072465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.072465 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -182.170 Base-Backbone interact. energy: -3.060 local terms energy: -201.386999 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -41.923 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -546.777240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.777240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.777240 (E_RNA) where: Base-Base interactions energy: -341.130 where: short stacking energy: -170.515 Base-Backbone interact. energy: -1.875 local terms energy: -203.772938 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -351.817907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.817907 (E_RNA) where: Base-Base interactions energy: -186.661 where: short stacking energy: -104.160 Base-Backbone interact. energy: -2.907 local terms energy: -162.249968 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -414.711241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.711241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.711241 (E_RNA) where: Base-Base interactions energy: -261.299 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.680 local terms energy: -152.732556 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -292.034673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.034673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.034673 (E_RNA) where: Base-Base interactions energy: -148.951 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.537 local terms energy: -142.546350 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -824.402952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.402952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.402952 (E_RNA) where: Base-Base interactions energy: -576.520 where: short stacking energy: -241.854 Base-Backbone interact. energy: -0.178 local terms energy: -247.705547 where: bonds (distance) C4'-P energy: -47.328 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -67.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -819.131334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.131334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.131334 (E_RNA) where: Base-Base interactions energy: -580.780 where: short stacking energy: -235.396 Base-Backbone interact. energy: -1.565 local terms energy: -236.786594 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.000 (S_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: 242 Temperature: 1.000000 Total energy: -774.130287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.130287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.130287 (E_RNA) where: Base-Base interactions energy: -518.955 where: short stacking energy: -237.730 Base-Backbone interact. energy: -0.165 local terms energy: -255.010519 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -65.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -746.173403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.173403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.173403 (E_RNA) where: Base-Base interactions energy: -517.150 where: short stacking energy: -236.466 Base-Backbone interact. energy: -0.565 local terms energy: -228.458102 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -60.561 Dist. restrs. and SS energy: 0.000 (S_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: 242 Temperature: 1.100000 Total energy: -687.107596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.107596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.107596 (E_RNA) where: Base-Base interactions energy: -460.549 where: short stacking energy: -199.636 Base-Backbone interact. energy: -0.525 local terms energy: -226.033670 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -50.434 flat angles P-C4'-P energy: -37.200 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -621.795955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.795955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.795955 (E_RNA) where: Base-Base interactions energy: -424.272 where: short stacking energy: -181.447 Base-Backbone interact. energy: -1.448 local terms energy: -196.076164 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -585.194911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.194911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.194911 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -185.279 Base-Backbone interact. energy: -0.044 local terms energy: -203.713002 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -348.731830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.731830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.731830 (E_RNA) where: Base-Base interactions energy: -183.972 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.960 local terms energy: -163.799995 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -441.010702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.010702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.010702 (E_RNA) where: Base-Base interactions energy: -270.407 where: short stacking energy: -121.926 Base-Backbone interact. energy: -0.321 local terms energy: -170.282682 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -276.173227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.173227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.173227 (E_RNA) where: Base-Base interactions energy: -134.385 where: short stacking energy: -82.219 Base-Backbone interact. energy: -0.706 local terms energy: -141.082538 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -34.498 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -816.815116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.815116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.815116 (E_RNA) where: Base-Base interactions energy: -573.773 where: short stacking energy: -234.381 Base-Backbone interact. energy: -0.030 local terms energy: -243.012741 where: bonds (distance) C4'-P energy: -47.775 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -38.329 tors. eta vs tors. theta energy: -62.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -831.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.889148 (E_RNA) where: Base-Base interactions energy: -580.619 where: short stacking energy: -236.945 Base-Backbone interact. energy: 0.497 local terms energy: -251.766568 where: bonds (distance) C4'-P energy: -52.053 bonds (distance) P-C4' energy: -48.488 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.000000 Total energy: -758.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.132865 (E_RNA) where: Base-Base interactions energy: -512.200 where: short stacking energy: -213.308 Base-Backbone interact. energy: -0.384 local terms energy: -245.548881 where: bonds (distance) C4'-P energy: -49.342 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.050000 Total energy: -739.769951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.769951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.769951 (E_RNA) where: Base-Base interactions energy: -494.039 where: short stacking energy: -213.716 Base-Backbone interact. energy: -1.360 local terms energy: -244.371487 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -59.980 Dist. restrs. and SS energy: 0.000 (S_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: 243 Temperature: 1.100000 Total energy: -667.920236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.920236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.920236 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -179.452 Base-Backbone interact. energy: -1.353 local terms energy: -231.312644 where: bonds (distance) C4'-P energy: -44.483 bonds (distance) P-C4' energy: -52.718 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -631.156123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.156123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.156123 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -183.763 Base-Backbone interact. energy: -1.219 local terms energy: -203.605454 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -45.768 flat angles P-C4'-P energy: -31.694 tors. eta vs tors. theta energy: -42.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -574.276295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.276295 (E_RNA) where: Base-Base interactions energy: -350.364 where: short stacking energy: -168.681 Base-Backbone interact. energy: -0.827 local terms energy: -223.085334 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -32.725 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -462.687216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.687216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.687216 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -145.960 Base-Backbone interact. energy: -1.435 local terms energy: -163.650735 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -330.770918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.770918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.770918 (E_RNA) where: Base-Base interactions energy: -162.090 where: short stacking energy: -92.537 Base-Backbone interact. energy: -0.170 local terms energy: -168.510790 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -265.558937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.558937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.558937 (E_RNA) where: Base-Base interactions energy: -119.365 where: short stacking energy: -67.408 Base-Backbone interact. energy: -0.906 local terms energy: -145.287683 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -833.411643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.411643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.411643 (E_RNA) where: Base-Base interactions energy: -568.975 where: short stacking energy: -232.272 Base-Backbone interact. energy: -1.086 local terms energy: -263.350476 where: bonds (distance) C4'-P energy: -53.545 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -54.384 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -67.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -823.653298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.653298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.653298 (E_RNA) where: Base-Base interactions energy: -563.848 where: short stacking energy: -243.600 Base-Backbone interact. energy: -1.564 local terms energy: -258.241233 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -55.789 flat angles P-C4'-P energy: -45.272 tors. eta vs tors. theta energy: -65.933 Dist. restrs. and SS energy: 0.000 (S_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: 244 Temperature: 1.000000 Total energy: -787.296625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.296625 (E_RNA) where: Base-Base interactions energy: -549.757 where: short stacking energy: -233.181 Base-Backbone interact. energy: -0.532 local terms energy: -237.007970 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -38.466 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -739.064828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.064828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.064828 (E_RNA) where: Base-Base interactions energy: -516.690 where: short stacking energy: -220.957 Base-Backbone interact. energy: -1.505 local terms energy: -220.869363 where: bonds (distance) C4'-P energy: -36.097 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -636.293250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.293250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.293250 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -195.146 Base-Backbone interact. energy: -1.657 local terms energy: -204.886149 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -38.770 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -647.738794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.738794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.738794 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -201.280 Base-Backbone interact. energy: -0.385 local terms energy: -215.946802 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -550.645516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.645516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.645516 (E_RNA) where: Base-Base interactions energy: -348.184 where: short stacking energy: -160.674 Base-Backbone interact. energy: -1.378 local terms energy: -201.084120 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -481.574738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.574738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.574738 (E_RNA) where: Base-Base interactions energy: -317.286 where: short stacking energy: -151.161 Base-Backbone interact. energy: 2.922 local terms energy: -167.211432 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -345.417074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.417074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.417074 (E_RNA) where: Base-Base interactions energy: -200.381 where: short stacking energy: -83.703 Base-Backbone interact. energy: -1.396 local terms energy: -143.640310 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -320.287433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.287433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287433 (E_RNA) where: Base-Base interactions energy: -160.189 where: short stacking energy: -80.695 Base-Backbone interact. energy: -0.016 local terms energy: -160.082153 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -40.750 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -15.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -826.755581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.755581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.755581 (E_RNA) where: Base-Base interactions energy: -571.707 where: short stacking energy: -232.237 Base-Backbone interact. energy: -0.583 local terms energy: -254.465632 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -69.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -790.254960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.254960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.254960 (E_RNA) where: Base-Base interactions energy: -535.040 where: short stacking energy: -224.162 Base-Backbone interact. energy: -1.561 local terms energy: -253.653996 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -40.562 flat angles C4'-P-C4' energy: -59.533 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -775.881451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.881451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.881451 (E_RNA) where: Base-Base interactions energy: -533.301 where: short stacking energy: -219.761 Base-Backbone interact. energy: -0.087 local terms energy: -242.493129 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -738.886542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.886542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.886542 (E_RNA) where: Base-Base interactions energy: -504.549 where: short stacking energy: -215.593 Base-Backbone interact. energy: -0.097 local terms energy: -234.240581 where: bonds (distance) C4'-P energy: -47.854 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -27.051 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -659.072090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.072090 (E_RNA) where: Base-Base interactions energy: -450.584 where: short stacking energy: -205.720 Base-Backbone interact. energy: -0.785 local terms energy: -207.702783 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -41.388 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -30.948 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -642.780141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.780141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.780141 (E_RNA) where: Base-Base interactions energy: -446.448 where: short stacking energy: -195.541 Base-Backbone interact. energy: -0.573 local terms energy: -195.758627 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -573.399881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399881 (E_RNA) where: Base-Base interactions energy: -377.482 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.462 local terms energy: -195.455994 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -490.518607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.518607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.518607 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.594 local terms energy: -170.888199 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -325.759746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.759746 (E_RNA) where: Base-Base interactions energy: -163.877 where: short stacking energy: -73.024 Base-Backbone interact. energy: -1.182 local terms energy: -160.701043 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -305.630966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.630966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.630966 (E_RNA) where: Base-Base interactions energy: -145.519 where: short stacking energy: -89.516 Base-Backbone interact. energy: -1.178 local terms energy: -158.934076 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -41.736 flat angles C4'-P-C4' energy: -46.488 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -820.591131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.591131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.591131 (E_RNA) where: Base-Base interactions energy: -570.463 where: short stacking energy: -232.440 Base-Backbone interact. energy: -3.315 local terms energy: -246.812455 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -776.071676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.071676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.071676 (E_RNA) where: Base-Base interactions energy: -535.900 where: short stacking energy: -225.827 Base-Backbone interact. energy: -2.233 local terms energy: -237.938812 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -62.976 Dist. restrs. and SS energy: 0.000 (S_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: 246 Temperature: 1.000000 Total energy: -778.391290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.391290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.391290 (E_RNA) where: Base-Base interactions energy: -533.381 where: short stacking energy: -236.810 Base-Backbone interact. energy: 0.431 local terms energy: -245.441132 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -71.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -750.463101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.463101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.463101 (E_RNA) where: Base-Base interactions energy: -513.922 where: short stacking energy: -224.956 Base-Backbone interact. energy: -0.098 local terms energy: -236.442802 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -63.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -696.400877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.400877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.400877 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -206.674 Base-Backbone interact. energy: -1.629 local terms energy: -224.468111 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -654.055455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.055455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.055455 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -191.553 Base-Backbone interact. energy: -1.226 local terms energy: -212.785204 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -557.081620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.081620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.081620 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -185.678 Base-Backbone interact. energy: 6.260 local terms energy: -194.071514 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -482.039829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.039829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.039829 (E_RNA) where: Base-Base interactions energy: -314.800 where: short stacking energy: -130.923 Base-Backbone interact. energy: 1.573 local terms energy: -168.812360 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -25.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -305.405063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.405063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.405063 (E_RNA) where: Base-Base interactions energy: -154.638 where: short stacking energy: -71.346 Base-Backbone interact. energy: -2.000 local terms energy: -148.766789 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: 2.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -310.617047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.617047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.617047 (E_RNA) where: Base-Base interactions energy: -153.616 where: short stacking energy: -90.749 Base-Backbone interact. energy: 1.855 local terms energy: -158.855935 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -837.497576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.497576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.497576 (E_RNA) where: Base-Base interactions energy: -582.513 where: short stacking energy: -239.396 Base-Backbone interact. energy: -1.297 local terms energy: -253.687824 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 0.950000 Total energy: -815.540416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.540416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.540416 (E_RNA) where: Base-Base interactions energy: -568.160 where: short stacking energy: -242.815 Base-Backbone interact. energy: -1.466 local terms energy: -245.914811 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -763.350463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.350463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.350463 (E_RNA) where: Base-Base interactions energy: -521.947 where: short stacking energy: -226.704 Base-Backbone interact. energy: -0.457 local terms energy: -240.945945 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -57.347 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -69.811 Dist. restrs. and SS energy: 0.000 (S_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: 247 Temperature: 1.050000 Total energy: -747.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.826030 (E_RNA) where: Base-Base interactions energy: -524.531 where: short stacking energy: -228.126 Base-Backbone interact. energy: 0.722 local terms energy: -224.017249 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -664.802290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.802290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.802290 (E_RNA) where: Base-Base interactions energy: -440.104 where: short stacking energy: -196.633 Base-Backbone interact. energy: 1.258 local terms energy: -225.955816 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -55.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -627.428779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.428779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.428779 (E_RNA) where: Base-Base interactions energy: -435.191 where: short stacking energy: -188.471 Base-Backbone interact. energy: -1.103 local terms energy: -191.134762 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -594.537904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537904 (E_RNA) where: Base-Base interactions energy: -382.268 where: short stacking energy: -180.730 Base-Backbone interact. energy: 0.330 local terms energy: -212.600191 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -442.351069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.351069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.351069 (E_RNA) where: Base-Base interactions energy: -299.934 where: short stacking energy: -128.182 Base-Backbone interact. energy: -2.210 local terms energy: -140.207250 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -311.883863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.883863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.883863 (E_RNA) where: Base-Base interactions energy: -164.701 where: short stacking energy: -97.697 Base-Backbone interact. energy: -1.133 local terms energy: -146.049139 where: bonds (distance) C4'-P energy: -33.707 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -45.563 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -332.223157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.223157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.223157 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -99.296 Base-Backbone interact. energy: -0.401 local terms energy: -135.577085 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -836.877634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.877634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.877634 (E_RNA) where: Base-Base interactions energy: -589.042 where: short stacking energy: -250.355 Base-Backbone interact. energy: -0.690 local terms energy: -247.146099 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -47.309 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -68.979 Dist. restrs. and SS energy: 0.000 (S_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: 248 Temperature: 0.950000 Total energy: -823.409216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.409216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.409216 (E_RNA) where: Base-Base interactions energy: -568.312 where: short stacking energy: -258.043 Base-Backbone interact. energy: -1.383 local terms energy: -253.713881 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -44.737 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -73.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -778.248824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.248824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.248824 (E_RNA) where: Base-Base interactions energy: -543.239 where: short stacking energy: -227.976 Base-Backbone interact. energy: 0.388 local terms energy: -235.397826 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -37.928 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -67.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -742.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.421170 (E_RNA) where: Base-Base interactions energy: -504.454 where: short stacking energy: -213.926 Base-Backbone interact. energy: -0.012 local terms energy: -237.954992 where: bonds (distance) C4'-P energy: -49.262 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -55.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -661.821102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.821102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.821102 (E_RNA) where: Base-Base interactions energy: -448.982 where: short stacking energy: -191.323 Base-Backbone interact. energy: -1.329 local terms energy: -211.510478 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -642.664957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.664957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.664957 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -195.111 Base-Backbone interact. energy: -2.736 local terms energy: -214.457942 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -33.686 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -557.282554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.282554 (E_RNA) where: Base-Base interactions energy: -362.673 where: short stacking energy: -171.264 Base-Backbone interact. energy: 2.480 local terms energy: -197.089465 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -452.912257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.912257 (E_RNA) where: Base-Base interactions energy: -259.167 where: short stacking energy: -124.514 Base-Backbone interact. energy: -0.733 local terms energy: -193.011817 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -30.862 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -318.008044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.008044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.008044 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -90.618 Base-Backbone interact. energy: -2.825 local terms energy: -135.079206 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -290.362957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.362957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.362957 (E_RNA) where: Base-Base interactions energy: -156.702 where: short stacking energy: -86.530 Base-Backbone interact. energy: -0.853 local terms energy: -132.808370 where: bonds (distance) C4'-P energy: -39.774 bonds (distance) P-C4' energy: -39.247 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -858.967724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.967724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.967724 (E_RNA) where: Base-Base interactions energy: -590.304 where: short stacking energy: -246.295 Base-Backbone interact. energy: 1.839 local terms energy: -270.502592 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -58.833 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -68.085 Dist. restrs. and SS energy: 0.000 (S_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: 249 Temperature: 0.950000 Total energy: -794.626389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.626389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.626389 (E_RNA) where: Base-Base interactions energy: -542.042 where: short stacking energy: -225.430 Base-Backbone interact. energy: 0.794 local terms energy: -253.377887 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -51.718 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -37.349 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -776.174723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.174723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.174723 (E_RNA) where: Base-Base interactions energy: -531.103 where: short stacking energy: -221.754 Base-Backbone interact. energy: 1.967 local terms energy: -247.039123 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -63.021 Dist. restrs. and SS energy: 0.000 (S_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: 249 Temperature: 1.050000 Total energy: -745.150792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.150792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.150792 (E_RNA) where: Base-Base interactions energy: -515.210 where: short stacking energy: -209.839 Base-Backbone interact. energy: -2.062 local terms energy: -227.878620 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -47.646 flat angles C4'-P-C4' energy: -50.027 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -652.230828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.230828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.230828 (E_RNA) where: Base-Base interactions energy: -445.797 where: short stacking energy: -185.736 Base-Backbone interact. energy: -1.943 local terms energy: -204.490874 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -625.109887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.109887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.109887 (E_RNA) where: Base-Base interactions energy: -411.094 where: short stacking energy: -180.486 Base-Backbone interact. energy: -0.623 local terms energy: -213.392018 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -534.515187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.515187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.515187 (E_RNA) where: Base-Base interactions energy: -355.949 where: short stacking energy: -159.605 Base-Backbone interact. energy: 0.448 local terms energy: -179.013723 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -454.425983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425983 (E_RNA) where: Base-Base interactions energy: -281.381 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.849 local terms energy: -172.195853 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -293.453553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.453553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.453553 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -75.769 Base-Backbone interact. energy: 4.394 local terms energy: -150.672938 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -294.359793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.359793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.359793 (E_RNA) where: Base-Base interactions energy: -170.501 where: short stacking energy: -97.780 Base-Backbone interact. energy: 0.579 local terms energy: -124.437152 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -838.056186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.056186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.056186 (E_RNA) where: Base-Base interactions energy: -581.663 where: short stacking energy: -245.955 Base-Backbone interact. energy: -0.928 local terms energy: -255.464739 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -69.182 Dist. restrs. and SS energy: 0.000 (S_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: 250 Temperature: 0.950000 Total energy: -799.462966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.462966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.462966 (E_RNA) where: Base-Base interactions energy: -553.730 where: short stacking energy: -253.567 Base-Backbone interact. energy: -1.234 local terms energy: -244.498836 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -750.868347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.868347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.868347 (E_RNA) where: Base-Base interactions energy: -511.595 where: short stacking energy: -210.396 Base-Backbone interact. energy: -0.734 local terms energy: -238.539805 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -47.749 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -40.051 tors. eta vs tors. theta energy: -58.287 Dist. restrs. and SS energy: 0.000 (S_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: 250 Temperature: 1.050000 Total energy: -761.105048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.105048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.105048 (E_RNA) where: Base-Base interactions energy: -510.470 where: short stacking energy: -220.669 Base-Backbone interact. energy: -1.657 local terms energy: -248.977613 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -60.307 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -61.737 Dist. restrs. and SS energy: 0.000 (S_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: 250 Temperature: 1.100000 Total energy: -678.466802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.466802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.466802 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -215.034 Base-Backbone interact. energy: -0.825 local terms energy: -224.833481 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -32.138 tors. eta vs tors. theta energy: -58.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -629.500745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.500745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500745 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -183.506 Base-Backbone interact. energy: -0.266 local terms energy: -197.860199 where: bonds (distance) C4'-P energy: -35.651 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -470.976634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.976634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.976634 (E_RNA) where: Base-Base interactions energy: -287.374 where: short stacking energy: -151.977 Base-Backbone interact. energy: -1.310 local terms energy: -182.291959 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -536.872426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872426 (E_RNA) where: Base-Base interactions energy: -354.405 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.161 local terms energy: -182.306374 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -38.956 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -313.222832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.222832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.222832 (E_RNA) where: Base-Base interactions energy: -152.591 where: short stacking energy: -85.807 Base-Backbone interact. energy: -1.153 local terms energy: -159.479652 where: bonds (distance) C4'-P energy: -40.486 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -279.790845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.790845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.790845 (E_RNA) where: Base-Base interactions energy: -140.546 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.346 local terms energy: -138.899238 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -859.609402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.609402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.609402 (E_RNA) where: Base-Base interactions energy: -592.192 where: short stacking energy: -252.040 Base-Backbone interact. energy: -0.735 local terms energy: -266.682575 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -54.576 flat angles C4'-P-C4' energy: -53.471 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -65.871 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 0.950000 Total energy: -805.066870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.066870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.066870 (E_RNA) where: Base-Base interactions energy: -562.210 where: short stacking energy: -236.217 Base-Backbone interact. energy: 2.023 local terms energy: -244.879618 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -68.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -770.111709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.111709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.111709 (E_RNA) where: Base-Base interactions energy: -536.801 where: short stacking energy: -237.821 Base-Backbone interact. energy: -1.057 local terms energy: -232.253643 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -51.524 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -62.182 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 1.050000 Total energy: -775.402093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.402093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.402093 (E_RNA) where: Base-Base interactions energy: -519.207 where: short stacking energy: -226.421 Base-Backbone interact. energy: -2.678 local terms energy: -253.517177 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.858 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -64.621 Dist. restrs. and SS energy: 0.000 (S_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: 251 Temperature: 1.100000 Total energy: -697.357742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.357742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.357742 (E_RNA) where: Base-Base interactions energy: -475.363 where: short stacking energy: -221.960 Base-Backbone interact. energy: 1.651 local terms energy: -223.645481 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -47.275 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -53.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -640.287321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.287321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.287321 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -182.293 Base-Backbone interact. energy: 1.632 local terms energy: -219.680620 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -58.316 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -499.898503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.898503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898503 (E_RNA) where: Base-Base interactions energy: -298.188 where: short stacking energy: -149.229 Base-Backbone interact. energy: 0.372 local terms energy: -202.081690 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -526.129398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.129398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.129398 (E_RNA) where: Base-Base interactions energy: -348.922 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.670 local terms energy: -176.537281 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -49.392 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -303.410693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.410693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.410693 (E_RNA) where: Base-Base interactions energy: -141.692 where: short stacking energy: -88.885 Base-Backbone interact. energy: 0.174 local terms energy: -161.892855 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -41.316 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -283.534188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.534188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.534188 (E_RNA) where: Base-Base interactions energy: -140.183 where: short stacking energy: -72.380 Base-Backbone interact. energy: 0.196 local terms energy: -143.547101 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -853.556349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.556349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.556349 (E_RNA) where: Base-Base interactions energy: -601.992 where: short stacking energy: -247.498 Base-Backbone interact. energy: -1.253 local terms energy: -250.311139 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -50.735 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -66.312 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 0.950000 Total energy: -801.340579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.340579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.340579 (E_RNA) where: Base-Base interactions energy: -568.226 where: short stacking energy: -254.628 Base-Backbone interact. energy: -0.136 local terms energy: -232.978303 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -69.127 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.000000 Total energy: -797.191625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.191625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.191625 (E_RNA) where: Base-Base interactions energy: -542.449 where: short stacking energy: -238.509 Base-Backbone interact. energy: -0.367 local terms energy: -254.375748 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -753.640275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.640275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.640275 (E_RNA) where: Base-Base interactions energy: -519.754 where: short stacking energy: -206.063 Base-Backbone interact. energy: -1.178 local terms energy: -232.708485 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -39.678 tors. eta vs tors. theta energy: -55.974 Dist. restrs. and SS energy: 0.000 (S_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: 252 Temperature: 1.100000 Total energy: -690.512915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.512915 (E_RNA) where: Base-Base interactions energy: -474.965 where: short stacking energy: -205.454 Base-Backbone interact. energy: 0.565 local terms energy: -216.113240 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -54.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -660.225376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.225376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.225376 (E_RNA) where: Base-Base interactions energy: -435.077 where: short stacking energy: -187.685 Base-Backbone interact. energy: 2.017 local terms energy: -227.165883 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -43.985 flat angles P-C4'-P energy: -34.359 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -531.205764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205764 (E_RNA) where: Base-Base interactions energy: -341.138 where: short stacking energy: -161.908 Base-Backbone interact. energy: -2.257 local terms energy: -187.811397 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -466.918209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.918209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.918209 (E_RNA) where: Base-Base interactions energy: -284.163 where: short stacking energy: -134.542 Base-Backbone interact. energy: -0.631 local terms energy: -182.124384 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -305.458665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.458665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.458665 (E_RNA) where: Base-Base interactions energy: -176.260 where: short stacking energy: -103.855 Base-Backbone interact. energy: 1.841 local terms energy: -131.039628 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -6.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -279.236192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.236192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.236192 (E_RNA) where: Base-Base interactions energy: -132.058 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.578 local terms energy: -146.600224 where: bonds (distance) C4'-P energy: -39.627 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: 5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -854.198020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.198020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.198020 (E_RNA) where: Base-Base interactions energy: -615.393 where: short stacking energy: -255.224 Base-Backbone interact. energy: 2.265 local terms energy: -241.069896 where: bonds (distance) C4'-P energy: -39.161 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -58.455 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -791.321819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.321819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.321819 (E_RNA) where: Base-Base interactions energy: -535.308 where: short stacking energy: -241.470 Base-Backbone interact. energy: -1.514 local terms energy: -254.500482 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -48.837 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -64.848 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.000000 Total energy: -794.317898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.317898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.317898 (E_RNA) where: Base-Base interactions energy: -539.694 where: short stacking energy: -233.719 Base-Backbone interact. energy: -2.008 local terms energy: -252.615968 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -46.663 flat angles C4'-P-C4' energy: -48.684 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -69.079 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.050000 Total energy: -771.311086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.311086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.311086 (E_RNA) where: Base-Base interactions energy: -538.734 where: short stacking energy: -205.742 Base-Backbone interact. energy: 0.179 local terms energy: -232.755320 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -50.819 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 0.000 (S_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: 253 Temperature: 1.100000 Total energy: -704.030791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.030791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.030791 (E_RNA) where: Base-Base interactions energy: -468.131 where: short stacking energy: -213.929 Base-Backbone interact. energy: -1.645 local terms energy: -234.255262 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -58.157 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -65.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -658.310213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.310213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.310213 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -199.306 Base-Backbone interact. energy: -3.255 local terms energy: -221.381677 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -52.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -558.268768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.268768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.268768 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -162.519 Base-Backbone interact. energy: 0.633 local terms energy: -205.150818 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -40.265 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -475.263361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.263361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.263361 (E_RNA) where: Base-Base interactions energy: -308.713 where: short stacking energy: -144.775 Base-Backbone interact. energy: -2.256 local terms energy: -164.294701 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -297.576773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.576773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.576773 (E_RNA) where: Base-Base interactions energy: -145.382 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.597 local terms energy: -151.597790 where: bonds (distance) C4'-P energy: -33.273 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -292.299720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.299720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.299720 (E_RNA) where: Base-Base interactions energy: -158.068 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.673 local terms energy: -133.558464 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -37.854 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -795.430632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.430632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.430632 (E_RNA) where: Base-Base interactions energy: -533.751 where: short stacking energy: -234.700 Base-Backbone interact. energy: -1.678 local terms energy: -260.001601 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -49.079 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -828.109322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.109322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.109322 (E_RNA) where: Base-Base interactions energy: -586.472 where: short stacking energy: -246.861 Base-Backbone interact. energy: -1.872 local terms energy: -239.765112 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -33.908 tors. eta vs tors. theta energy: -72.228 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 1.000000 Total energy: -812.736260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.736260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.736260 (E_RNA) where: Base-Base interactions energy: -563.727 where: short stacking energy: -237.307 Base-Backbone interact. energy: -1.426 local terms energy: -247.583811 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -755.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.000916 (E_RNA) where: Base-Base interactions energy: -512.564 where: short stacking energy: -229.886 Base-Backbone interact. energy: 0.527 local terms energy: -242.964361 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -64.105 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 1.100000 Total energy: -693.353933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.353933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.353933 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -220.606 Base-Backbone interact. energy: -2.022 local terms energy: -216.365338 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -36.144 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -58.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -674.573592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.573592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.573592 (E_RNA) where: Base-Base interactions energy: -471.858 where: short stacking energy: -196.462 Base-Backbone interact. energy: -1.158 local terms energy: -201.557718 where: bonds (distance) C4'-P energy: -33.930 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -56.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -567.100412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.100412 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.131 local terms energy: -195.412269 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -476.208925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.208925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.208925 (E_RNA) where: Base-Base interactions energy: -302.619 where: short stacking energy: -154.155 Base-Backbone interact. energy: 0.161 local terms energy: -173.751459 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -311.582126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.582126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.582126 (E_RNA) where: Base-Base interactions energy: -172.696 where: short stacking energy: -85.662 Base-Backbone interact. energy: 0.313 local terms energy: -139.198299 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -265.600959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.600959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.600959 (E_RNA) where: Base-Base interactions energy: -127.840 where: short stacking energy: -84.091 Base-Backbone interact. energy: 0.062 local terms energy: -137.823269 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -38.533 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: 8.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -798.404124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.404124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.404124 (E_RNA) where: Base-Base interactions energy: -554.388 where: short stacking energy: -246.083 Base-Backbone interact. energy: -1.572 local terms energy: -242.444135 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -52.808 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -37.143 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -854.213473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.213473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.213473 (E_RNA) where: Base-Base interactions energy: -606.236 where: short stacking energy: -233.593 Base-Backbone interact. energy: -0.028 local terms energy: -247.949644 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -54.612 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 1.000000 Total energy: -809.180768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.180768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.180768 (E_RNA) where: Base-Base interactions energy: -562.813 where: short stacking energy: -233.074 Base-Backbone interact. energy: -1.509 local terms energy: -244.857820 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -55.501 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -70.074 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 1.050000 Total energy: -732.746630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.746630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.746630 (E_RNA) where: Base-Base interactions energy: -503.994 where: short stacking energy: -217.615 Base-Backbone interact. energy: -2.354 local terms energy: -226.398883 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -31.152 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 0.000 (S_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: 255 Temperature: 1.100000 Total energy: -689.844615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.844615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.844615 (E_RNA) where: Base-Base interactions energy: -449.160 where: short stacking energy: -204.046 Base-Backbone interact. energy: -1.893 local terms energy: -238.791118 where: bonds (distance) C4'-P energy: -48.479 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -46.560 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -63.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -643.267720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.267720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.267720 (E_RNA) where: Base-Base interactions energy: -430.161 where: short stacking energy: -178.982 Base-Backbone interact. energy: -2.948 local terms energy: -210.159589 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -528.031734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.031734 (E_RNA) where: Base-Base interactions energy: -348.294 where: short stacking energy: -167.789 Base-Backbone interact. energy: -1.351 local terms energy: -178.386365 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -32.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -445.257251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.257251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.257251 (E_RNA) where: Base-Base interactions energy: -284.565 where: short stacking energy: -128.199 Base-Backbone interact. energy: 1.181 local terms energy: -161.873341 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -41.465 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -306.104662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.104662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.104662 (E_RNA) where: Base-Base interactions energy: -141.819 where: short stacking energy: -80.652 Base-Backbone interact. energy: 2.490 local terms energy: -166.775348 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -50.706 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -219.057621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.057621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.057621 (E_RNA) where: Base-Base interactions energy: -88.336 where: short stacking energy: -73.582 Base-Backbone interact. energy: -1.359 local terms energy: -129.363043 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -845.006694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.006694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.006694 (E_RNA) where: Base-Base interactions energy: -609.352 where: short stacking energy: -247.899 Base-Backbone interact. energy: -1.162 local terms energy: -234.492162 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -49.764 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -791.157533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.157533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.157533 (E_RNA) where: Base-Base interactions energy: -534.439 where: short stacking energy: -221.945 Base-Backbone interact. energy: -2.523 local terms energy: -254.195651 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -50.997 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.000000 Total energy: -799.011499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.011499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.011499 (E_RNA) where: Base-Base interactions energy: -554.130 where: short stacking energy: -238.766 Base-Backbone interact. energy: -1.077 local terms energy: -243.804438 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -56.952 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -63.136 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.050000 Total energy: -721.649202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.649202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.649202 (E_RNA) where: Base-Base interactions energy: -486.195 where: short stacking energy: -209.487 Base-Backbone interact. energy: -1.250 local terms energy: -234.204693 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -60.175 Dist. restrs. and SS energy: 0.000 (S_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: 256 Temperature: 1.100000 Total energy: -656.180351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.180351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.180351 (E_RNA) where: Base-Base interactions energy: -446.121 where: short stacking energy: -187.749 Base-Backbone interact. energy: -0.227 local terms energy: -209.832466 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -693.732610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.732610 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -209.669 Base-Backbone interact. energy: 2.015 local terms energy: -216.527165 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -31.016 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -544.518132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.518132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.518132 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.738 local terms energy: -183.097798 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -427.307388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.307388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.307388 (E_RNA) where: Base-Base interactions energy: -260.082 where: short stacking energy: -125.917 Base-Backbone interact. energy: 0.143 local terms energy: -167.367914 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -20.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -295.381734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.381734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.381734 (E_RNA) where: Base-Base interactions energy: -154.034 where: short stacking energy: -80.867 Base-Backbone interact. energy: -0.635 local terms energy: -140.713623 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -203.685165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.685165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.685165 (E_RNA) where: Base-Base interactions energy: -85.649 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.352 local terms energy: -117.683872 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: 0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -855.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.011882 (E_RNA) where: Base-Base interactions energy: -600.695 where: short stacking energy: -234.432 Base-Backbone interact. energy: -2.172 local terms energy: -252.144649 where: bonds (distance) C4'-P energy: -45.146 bonds (distance) P-C4' energy: -47.310 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -38.414 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -812.387846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.387846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.387846 (E_RNA) where: Base-Base interactions energy: -563.957 where: short stacking energy: -244.390 Base-Backbone interact. energy: -1.513 local terms energy: -246.917941 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -793.202544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.202544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.202544 (E_RNA) where: Base-Base interactions energy: -564.317 where: short stacking energy: -249.961 Base-Backbone interact. energy: -1.043 local terms energy: -227.843096 where: bonds (distance) C4'-P energy: -34.573 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -62.776 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.050000 Total energy: -696.257348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.257348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.257348 (E_RNA) where: Base-Base interactions energy: -463.194 where: short stacking energy: -201.252 Base-Backbone interact. energy: 0.131 local terms energy: -233.194318 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -51.609 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -54.879 Dist. restrs. and SS energy: 0.000 (S_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: 257 Temperature: 1.100000 Total energy: -681.931176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.931176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.931176 (E_RNA) where: Base-Base interactions energy: -458.747 where: short stacking energy: -190.615 Base-Backbone interact. energy: 0.368 local terms energy: -223.551678 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -641.788078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.788078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.788078 (E_RNA) where: Base-Base interactions energy: -438.071 where: short stacking energy: -181.943 Base-Backbone interact. energy: -2.256 local terms energy: -201.460647 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -45.532 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -53.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -562.219734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.219734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219734 (E_RNA) where: Base-Base interactions energy: -347.055 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.889 local terms energy: -214.275770 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -42.075 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -424.991203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.991203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.991203 (E_RNA) where: Base-Base interactions energy: -253.774 where: short stacking energy: -130.523 Base-Backbone interact. energy: 0.091 local terms energy: -171.308419 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -39.815 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -321.402197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402197 (E_RNA) where: Base-Base interactions energy: -181.744 where: short stacking energy: -88.813 Base-Backbone interact. energy: -2.560 local terms energy: -137.098663 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -223.545709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.545709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.545709 (E_RNA) where: Base-Base interactions energy: -95.107 where: short stacking energy: -68.175 Base-Backbone interact. energy: 3.231 local terms energy: -131.670057 where: bonds (distance) C4'-P energy: -34.529 bonds (distance) P-C4' energy: -44.832 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -870.147195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.147195 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -237.533 Base-Backbone interact. energy: -2.352 local terms energy: -265.324042 where: bonds (distance) C4'-P energy: -50.369 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -41.064 tors. eta vs tors. theta energy: -71.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -802.579613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.579613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.579613 (E_RNA) where: Base-Base interactions energy: -555.949 where: short stacking energy: -232.997 Base-Backbone interact. energy: 0.635 local terms energy: -247.265499 where: bonds (distance) C4'-P energy: -48.567 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -812.740043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.740043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.740043 (E_RNA) where: Base-Base interactions energy: -560.114 where: short stacking energy: -239.273 Base-Backbone interact. energy: -1.708 local terms energy: -250.917577 where: bonds (distance) C4'-P energy: -41.827 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -713.428170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.428170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.428170 (E_RNA) where: Base-Base interactions energy: -489.297 where: short stacking energy: -233.172 Base-Backbone interact. energy: -0.075 local terms energy: -224.057015 where: bonds (distance) C4'-P energy: -50.157 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -63.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -699.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.273956 (E_RNA) where: Base-Base interactions energy: -475.323 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.795 local terms energy: -223.156558 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -48.468 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -61.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -650.224182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.224182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.224182 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -196.975 Base-Backbone interact. energy: -0.644 local terms energy: -213.112308 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -566.791003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791003 (E_RNA) where: Base-Base interactions energy: -364.976 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.471 local terms energy: -201.344261 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -45.093 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -473.504401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504401 (E_RNA) where: Base-Base interactions energy: -292.902 where: short stacking energy: -143.261 Base-Backbone interact. energy: 1.514 local terms energy: -182.116587 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -25.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -299.883404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.883404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.883404 (E_RNA) where: Base-Base interactions energy: -152.336 where: short stacking energy: -98.292 Base-Backbone interact. energy: -0.279 local terms energy: -147.268466 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -9.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -217.222570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.222570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.222570 (E_RNA) where: Base-Base interactions energy: -80.018 where: short stacking energy: -71.889 Base-Backbone interact. energy: -2.448 local terms energy: -134.757089 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -36.853 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -847.921661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.921661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.921661 (E_RNA) where: Base-Base interactions energy: -598.572 where: short stacking energy: -239.330 Base-Backbone interact. energy: -2.051 local terms energy: -247.298228 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -54.241 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -811.344103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.344103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.344103 (E_RNA) where: Base-Base interactions energy: -558.854 where: short stacking energy: -241.048 Base-Backbone interact. energy: -0.629 local terms energy: -251.860311 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -54.532 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -66.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -787.490435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.490435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.490435 (E_RNA) where: Base-Base interactions energy: -535.044 where: short stacking energy: -222.379 Base-Backbone interact. energy: -0.906 local terms energy: -251.539760 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -52.748 flat angles P-C4'-P energy: -40.493 tors. eta vs tors. theta energy: -64.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -718.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.715212 (E_RNA) where: Base-Base interactions energy: -487.187 where: short stacking energy: -219.759 Base-Backbone interact. energy: -0.265 local terms energy: -231.263192 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -40.042 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.000 (S_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: 259 Temperature: 1.100000 Total energy: -684.940537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.940537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.940537 (E_RNA) where: Base-Base interactions energy: -464.235 where: short stacking energy: -215.656 Base-Backbone interact. energy: -0.328 local terms energy: -220.377474 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -56.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -638.897947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.897947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.897947 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -188.882 Base-Backbone interact. energy: -0.853 local terms energy: -220.717111 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -51.460 flat angles C4'-P-C4' energy: -51.795 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -550.215490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.215490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215490 (E_RNA) where: Base-Base interactions energy: -349.768 where: short stacking energy: -149.985 Base-Backbone interact. energy: 2.197 local terms energy: -202.644376 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -477.740046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.740046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.740046 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -145.915 Base-Backbone interact. energy: -0.802 local terms energy: -168.071205 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -41.498 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -313.770503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.770503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.770503 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -89.014 Base-Backbone interact. energy: -1.098 local terms energy: -149.901363 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -208.425976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.425976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.425976 (E_RNA) where: Base-Base interactions energy: -75.012 where: short stacking energy: -71.308 Base-Backbone interact. energy: 4.451 local terms energy: -137.865229 where: bonds (distance) C4'-P energy: -33.495 bonds (distance) P-C4' energy: -51.269 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -826.846240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.846240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.846240 (E_RNA) where: Base-Base interactions energy: -576.778 where: short stacking energy: -236.243 Base-Backbone interact. energy: -0.634 local terms energy: -249.434487 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -52.397 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -58.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -840.877368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.877368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.877368 (E_RNA) where: Base-Base interactions energy: -572.530 where: short stacking energy: -241.279 Base-Backbone interact. energy: 3.076 local terms energy: -271.424051 where: bonds (distance) C4'-P energy: -52.371 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -54.604 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -74.311 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 1.000000 Total energy: -769.289355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.289355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.289355 (E_RNA) where: Base-Base interactions energy: -539.662 where: short stacking energy: -216.285 Base-Backbone interact. energy: -0.676 local terms energy: -228.951358 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 1.050000 Total energy: -698.040740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.040740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.040740 (E_RNA) where: Base-Base interactions energy: -462.284 where: short stacking energy: -198.369 Base-Backbone interact. energy: -3.005 local terms energy: -232.751718 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -52.365 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -60.142 Dist. restrs. and SS energy: 0.000 (S_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: 260 Temperature: 1.100000 Total energy: -657.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.248772 (E_RNA) where: Base-Base interactions energy: -439.472 where: short stacking energy: -201.018 Base-Backbone interact. energy: -0.930 local terms energy: -216.846996 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -46.553 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -54.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -651.711029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.711029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.711029 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -199.153 Base-Backbone interact. energy: -1.009 local terms energy: -218.648870 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -547.625221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.625221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625221 (E_RNA) where: Base-Base interactions energy: -353.799 where: short stacking energy: -166.811 Base-Backbone interact. energy: -1.260 local terms energy: -192.566051 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -43.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -483.497969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.497969 (E_RNA) where: Base-Base interactions energy: -307.088 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.982 local terms energy: -175.427923 where: bonds (distance) C4'-P energy: -48.617 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -301.488611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.488611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.488611 (E_RNA) where: Base-Base interactions energy: -148.960 where: short stacking energy: -81.937 Base-Backbone interact. energy: -1.365 local terms energy: -151.162932 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -212.544501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.544501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.544501 (E_RNA) where: Base-Base interactions energy: -83.596 where: short stacking energy: -82.728 Base-Backbone interact. energy: -0.144 local terms energy: -128.803588 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -810.150410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.150410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.150410 (E_RNA) where: Base-Base interactions energy: -567.928 where: short stacking energy: -244.918 Base-Backbone interact. energy: -0.394 local terms energy: -241.828156 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.017 tors. eta vs tors. theta energy: -66.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -839.357441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.357441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.357441 (E_RNA) where: Base-Base interactions energy: -579.573 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.687 local terms energy: -259.097627 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -69.529 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.000000 Total energy: -755.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.253939 (E_RNA) where: Base-Base interactions energy: -501.866 where: short stacking energy: -207.376 Base-Backbone interact. energy: -2.379 local terms energy: -251.008142 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -35.132 tors. eta vs tors. theta energy: -62.657 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.050000 Total energy: -719.663441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.663441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.663441 (E_RNA) where: Base-Base interactions energy: -484.950 where: short stacking energy: -221.062 Base-Backbone interact. energy: -1.166 local terms energy: -233.547720 where: bonds (distance) C4'-P energy: -34.712 bonds (distance) P-C4' energy: -43.972 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -34.248 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.100000 Total energy: -657.791380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.791380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.791380 (E_RNA) where: Base-Base interactions energy: -455.440 where: short stacking energy: -184.976 Base-Backbone interact. energy: -0.889 local terms energy: -201.462683 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -44.959 flat angles C4'-P-C4' energy: -45.454 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -625.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.386303 (E_RNA) where: Base-Base interactions energy: -419.690 where: short stacking energy: -197.741 Base-Backbone interact. energy: -0.437 local terms energy: -205.260127 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -543.501309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.501309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501309 (E_RNA) where: Base-Base interactions energy: -366.600 where: short stacking energy: -170.082 Base-Backbone interact. energy: 2.560 local terms energy: -179.461091 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -36.195 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -494.857916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857916 (E_RNA) where: Base-Base interactions energy: -319.383 where: short stacking energy: -139.713 Base-Backbone interact. energy: -0.046 local terms energy: -175.429185 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -47.187 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -312.369022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.369022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.369022 (E_RNA) where: Base-Base interactions energy: -168.686 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.745 local terms energy: -142.937428 where: bonds (distance) C4'-P energy: -33.571 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -12.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -271.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677320 (E_RNA) where: Base-Base interactions energy: -140.334 where: short stacking energy: -85.422 Base-Backbone interact. energy: -0.721 local terms energy: -130.622366 where: bonds (distance) C4'-P energy: -33.160 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -837.814140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.814140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.814140 (E_RNA) where: Base-Base interactions energy: -598.510 where: short stacking energy: -241.250 Base-Backbone interact. energy: -1.671 local terms energy: -237.633331 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -34.897 flat angles C4'-P-C4' energy: -52.273 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -65.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -814.882047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.882047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.882047 (E_RNA) where: Base-Base interactions energy: -567.424 where: short stacking energy: -233.548 Base-Backbone interact. energy: -2.765 local terms energy: -244.692513 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -729.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.332326 (E_RNA) where: Base-Base interactions energy: -491.108 where: short stacking energy: -230.361 Base-Backbone interact. energy: -0.754 local terms energy: -237.470570 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 0.000 (S_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: 262 Temperature: 1.050000 Total energy: -738.689521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.689521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.689521 (E_RNA) where: Base-Base interactions energy: -501.533 where: short stacking energy: -232.430 Base-Backbone interact. energy: -1.305 local terms energy: -235.851459 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -65.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -643.451297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.451297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.451297 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -206.036 Base-Backbone interact. energy: 1.273 local terms energy: -217.834941 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -685.530614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.530614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.530614 (E_RNA) where: Base-Base interactions energy: -461.796 where: short stacking energy: -195.682 Base-Backbone interact. energy: -1.634 local terms energy: -222.100214 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -36.532 tors. eta vs tors. theta energy: -53.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -535.015514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.015514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.015514 (E_RNA) where: Base-Base interactions energy: -349.565 where: short stacking energy: -145.335 Base-Backbone interact. energy: -1.116 local terms energy: -184.333866 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -531.919995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.919995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.919995 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -134.512 Base-Backbone interact. energy: 0.287 local terms energy: -187.914423 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -364.151748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.151748 (E_RNA) where: Base-Base interactions energy: -205.971 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.902 local terms energy: -157.279108 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -56.269 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -254.745310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.745310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.745310 (E_RNA) where: Base-Base interactions energy: -126.295 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.991 local terms energy: -127.459177 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -1.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -854.706409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.706409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.706409 (E_RNA) where: Base-Base interactions energy: -600.892 where: short stacking energy: -239.761 Base-Backbone interact. energy: -1.571 local terms energy: -252.243517 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -64.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -815.714847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.714847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.714847 (E_RNA) where: Base-Base interactions energy: -565.940 where: short stacking energy: -242.738 Base-Backbone interact. energy: -0.982 local terms energy: -248.792970 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -57.262 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -725.851167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.851167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.851167 (E_RNA) where: Base-Base interactions energy: -492.240 where: short stacking energy: -228.610 Base-Backbone interact. energy: -0.787 local terms energy: -232.824448 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -57.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -764.985556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.985556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.985556 (E_RNA) where: Base-Base interactions energy: -512.638 where: short stacking energy: -232.805 Base-Backbone interact. energy: -2.182 local terms energy: -250.165921 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -53.768 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -65.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -662.240165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.240165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.240165 (E_RNA) where: Base-Base interactions energy: -456.062 where: short stacking energy: -199.067 Base-Backbone interact. energy: 0.967 local terms energy: -207.145588 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -60.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -666.373217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.373217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.373217 (E_RNA) where: Base-Base interactions energy: -449.118 where: short stacking energy: -199.753 Base-Backbone interact. energy: -0.744 local terms energy: -216.511551 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -564.858582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.858582 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.149 local terms energy: -191.516587 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -31.143 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -510.019337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.019337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.019337 (E_RNA) where: Base-Base interactions energy: -321.663 where: short stacking energy: -152.188 Base-Backbone interact. energy: -2.034 local terms energy: -186.322201 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -31.046 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -327.268733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.268733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.268733 (E_RNA) where: Base-Base interactions energy: -179.399 where: short stacking energy: -87.810 Base-Backbone interact. energy: 2.167 local terms energy: -150.036742 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -280.730559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.730559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730559 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.912 local terms energy: -140.133964 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: 6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -813.355772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.355772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.355772 (E_RNA) where: Base-Base interactions energy: -556.866 where: short stacking energy: -244.440 Base-Backbone interact. energy: -3.139 local terms energy: -253.350651 where: bonds (distance) C4'-P energy: -48.564 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -62.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -833.352346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.352346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.352346 (E_RNA) where: Base-Base interactions energy: -574.868 where: short stacking energy: -233.772 Base-Backbone interact. energy: 2.138 local terms energy: -260.622237 where: bonds (distance) C4'-P energy: -52.544 bonds (distance) P-C4' energy: -49.365 flat angles C4'-P-C4' energy: -54.185 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -73.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -764.947277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.947277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.947277 (E_RNA) where: Base-Base interactions energy: -545.303 where: short stacking energy: -222.472 Base-Backbone interact. energy: -1.853 local terms energy: -217.791260 where: bonds (distance) C4'-P energy: -39.347 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -715.232444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.232444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.232444 (E_RNA) where: Base-Base interactions energy: -494.678 where: short stacking energy: -222.691 Base-Backbone interact. energy: -0.433 local terms energy: -220.122046 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -57.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -644.773176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.773176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.773176 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -187.527 Base-Backbone interact. energy: 0.839 local terms energy: -214.606953 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -631.878015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.878015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.878015 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -184.058 Base-Backbone interact. energy: -0.454 local terms energy: -221.612209 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -536.008327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.008327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.008327 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -161.342 Base-Backbone interact. energy: -1.216 local terms energy: -173.773154 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -39.419 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -33.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -499.880496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.880496 (E_RNA) where: Base-Base interactions energy: -324.259 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.636 local terms energy: -174.985935 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -38.109 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -31.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -333.259065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.259065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.259065 (E_RNA) where: Base-Base interactions energy: -171.382 where: short stacking energy: -96.385 Base-Backbone interact. energy: 0.362 local terms energy: -162.239663 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -39.054 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -280.439115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.439115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.439115 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -97.836 Base-Backbone interact. energy: 3.328 local terms energy: -125.987168 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -827.557503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.557503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.557503 (E_RNA) where: Base-Base interactions energy: -575.924 where: short stacking energy: -239.205 Base-Backbone interact. energy: -1.686 local terms energy: -249.947431 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_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: 265 Temperature: 0.950000 Total energy: -795.431769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.431769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.431769 (E_RNA) where: Base-Base interactions energy: -550.194 where: short stacking energy: -211.629 Base-Backbone interact. energy: -0.337 local terms energy: -244.901416 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -51.096 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -62.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -777.570618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.570618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.570618 (E_RNA) where: Base-Base interactions energy: -541.352 where: short stacking energy: -210.998 Base-Backbone interact. energy: -1.148 local terms energy: -235.070628 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -727.099929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.099929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.099929 (E_RNA) where: Base-Base interactions energy: -497.245 where: short stacking energy: -228.735 Base-Backbone interact. energy: -0.744 local terms energy: -229.110983 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -685.232971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.232971 (E_RNA) where: Base-Base interactions energy: -479.488 where: short stacking energy: -217.609 Base-Backbone interact. energy: -1.577 local terms energy: -204.168346 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -60.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -672.080225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.080225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.080225 (E_RNA) where: Base-Base interactions energy: -460.319 where: short stacking energy: -219.374 Base-Backbone interact. energy: -1.434 local terms energy: -210.327836 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -56.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -544.788911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.788911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.788911 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -159.953 Base-Backbone interact. energy: -1.681 local terms energy: -195.415829 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -52.352 flat angles P-C4'-P energy: -35.547 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -506.580327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.580327 (E_RNA) where: Base-Base interactions energy: -319.663 where: short stacking energy: -134.865 Base-Backbone interact. energy: -0.241 local terms energy: -186.677168 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -330.364276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.364276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.364276 (E_RNA) where: Base-Base interactions energy: -165.508 where: short stacking energy: -95.863 Base-Backbone interact. energy: -2.987 local terms energy: -161.868554 where: bonds (distance) C4'-P energy: -34.717 bonds (distance) P-C4' energy: -48.834 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -227.549977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.549977 (E_RNA) where: Base-Base interactions energy: -110.472 where: short stacking energy: -57.515 Base-Backbone interact. energy: 1.345 local terms energy: -118.423193 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: 8.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -814.205182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.205182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.205182 (E_RNA) where: Base-Base interactions energy: -563.663 where: short stacking energy: -232.757 Base-Backbone interact. energy: -1.085 local terms energy: -249.457203 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -806.378586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.378586 (E_RNA) where: Base-Base interactions energy: -553.115 where: short stacking energy: -228.961 Base-Backbone interact. energy: -0.941 local terms energy: -252.322229 where: bonds (distance) C4'-P energy: -57.447 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -63.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -740.581216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.581216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.581216 (E_RNA) where: Base-Base interactions energy: -491.481 where: short stacking energy: -212.724 Base-Backbone interact. energy: 0.088 local terms energy: -249.188383 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -47.893 flat angles C4'-P-C4' energy: -56.445 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -60.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -752.874916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.874916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.874916 (E_RNA) where: Base-Base interactions energy: -518.239 where: short stacking energy: -207.436 Base-Backbone interact. energy: -1.001 local terms energy: -233.634875 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.128 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -671.980934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.980934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.980934 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -188.750 Base-Backbone interact. energy: -0.389 local terms energy: -226.682241 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -626.801520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.801520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.801520 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.117 local terms energy: -214.261470 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -55.011 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -572.463067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.463067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.463067 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -169.159 Base-Backbone interact. energy: -2.306 local terms energy: -203.027410 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -527.444769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.444769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.444769 (E_RNA) where: Base-Base interactions energy: -354.921 where: short stacking energy: -153.230 Base-Backbone interact. energy: 0.493 local terms energy: -173.016782 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -38.077 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -325.435698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.435698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.435698 (E_RNA) where: Base-Base interactions energy: -168.331 where: short stacking energy: -80.292 Base-Backbone interact. energy: -0.980 local terms energy: -156.125389 where: bonds (distance) C4'-P energy: -42.356 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -214.095338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.095338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.095338 (E_RNA) where: Base-Base interactions energy: -83.185 where: short stacking energy: -50.705 Base-Backbone interact. energy: -1.602 local terms energy: -129.308158 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: 4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -827.084669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.084669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.084669 (E_RNA) where: Base-Base interactions energy: -580.124 where: short stacking energy: -250.087 Base-Backbone interact. energy: -0.218 local terms energy: -246.742774 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -55.914 flat angles P-C4'-P energy: -37.042 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -819.829878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.829878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.829878 (E_RNA) where: Base-Base interactions energy: -580.948 where: short stacking energy: -242.891 Base-Backbone interact. energy: -2.349 local terms energy: -236.532936 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.000000 Total energy: -708.724099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.724099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.724099 (E_RNA) where: Base-Base interactions energy: -476.112 where: short stacking energy: -207.314 Base-Backbone interact. energy: -1.257 local terms energy: -231.355293 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.050000 Total energy: -691.599031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.599031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.599031 (E_RNA) where: Base-Base interactions energy: -482.297 where: short stacking energy: -211.211 Base-Backbone interact. energy: -0.167 local terms energy: -209.134882 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -42.254 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -59.706 Dist. restrs. and SS energy: 0.000 (S_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: 267 Temperature: 1.100000 Total energy: -760.464025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.464025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.464025 (E_RNA) where: Base-Base interactions energy: -527.738 where: short stacking energy: -220.473 Base-Backbone interact. energy: -1.277 local terms energy: -231.448980 where: bonds (distance) C4'-P energy: -34.903 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -678.249575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.249575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.249575 (E_RNA) where: Base-Base interactions energy: -466.574 where: short stacking energy: -196.115 Base-Backbone interact. energy: -1.831 local terms energy: -209.845091 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -488.843496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.843496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.843496 (E_RNA) where: Base-Base interactions energy: -307.188 where: short stacking energy: -147.097 Base-Backbone interact. energy: -0.514 local terms energy: -181.141225 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -492.827204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.827204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.827204 (E_RNA) where: Base-Base interactions energy: -313.429 where: short stacking energy: -145.408 Base-Backbone interact. energy: 1.933 local terms energy: -181.331228 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -325.679535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.679535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.679535 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -90.418 Base-Backbone interact. energy: -0.263 local terms energy: -150.107782 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -6.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -232.153331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.153331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.153331 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -68.023 Base-Backbone interact. energy: 0.329 local terms energy: -134.282480 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -41.950 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: 6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -824.986873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.986873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.986873 (E_RNA) where: Base-Base interactions energy: -572.654 where: short stacking energy: -229.388 Base-Backbone interact. energy: -0.129 local terms energy: -252.203512 where: bonds (distance) C4'-P energy: -48.285 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -65.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -816.196907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.196907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.196907 (E_RNA) where: Base-Base interactions energy: -566.853 where: short stacking energy: -237.957 Base-Backbone interact. energy: -0.770 local terms energy: -248.574019 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -40.801 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.000000 Total energy: -709.770185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.770185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.770185 (E_RNA) where: Base-Base interactions energy: -472.105 where: short stacking energy: -207.121 Base-Backbone interact. energy: 0.330 local terms energy: -237.995870 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -54.002 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.050000 Total energy: -701.497202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.497202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.497202 (E_RNA) where: Base-Base interactions energy: -484.260 where: short stacking energy: -198.188 Base-Backbone interact. energy: -0.836 local terms energy: -216.400815 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.000 (S_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: 268 Temperature: 1.100000 Total energy: -740.964661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.964661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.964661 (E_RNA) where: Base-Base interactions energy: -515.303 where: short stacking energy: -203.595 Base-Backbone interact. energy: -2.626 local terms energy: -223.035382 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -41.535 flat angles C4'-P-C4' energy: -51.791 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -648.618945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.618945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.618945 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.339 local terms energy: -196.714762 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -554.183416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.183416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183416 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -155.520 Base-Backbone interact. energy: 0.875 local terms energy: -198.256948 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.444475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.444475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.444475 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -142.437 Base-Backbone interact. energy: 0.955 local terms energy: -175.299045 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -233.098716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.098716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.098716 (E_RNA) where: Base-Base interactions energy: -88.265 where: short stacking energy: -80.421 Base-Backbone interact. energy: -3.703 local terms energy: -141.131175 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -307.548462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.548462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.548462 (E_RNA) where: Base-Base interactions energy: -162.559 where: short stacking energy: -85.790 Base-Backbone interact. energy: 1.102 local terms energy: -146.091549 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -823.094634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.094634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.094634 (E_RNA) where: Base-Base interactions energy: -567.619 where: short stacking energy: -229.974 Base-Backbone interact. energy: -1.452 local terms energy: -254.023795 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -53.642 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -37.512 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -821.966745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.966745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.966745 (E_RNA) where: Base-Base interactions energy: -577.645 where: short stacking energy: -242.595 Base-Backbone interact. energy: -1.404 local terms energy: -242.917632 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -68.369 Dist. restrs. and SS energy: 0.000 (S_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: 269 Temperature: 1.000000 Total energy: -730.846034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.846034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.846034 (E_RNA) where: Base-Base interactions energy: -498.790 where: short stacking energy: -242.384 Base-Backbone interact. energy: -2.509 local terms energy: -229.547019 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -51.125 flat angles P-C4'-P energy: -37.990 tors. eta vs tors. theta energy: -61.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -769.448271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.448271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.448271 (E_RNA) where: Base-Base interactions energy: -529.771 where: short stacking energy: -226.815 Base-Backbone interact. energy: -0.940 local terms energy: -238.737186 where: bonds (distance) C4'-P energy: -44.682 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -35.035 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.000 (S_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: 269 Temperature: 1.100000 Total energy: -694.770410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.770410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.770410 (E_RNA) where: Base-Base interactions energy: -468.934 where: short stacking energy: -197.116 Base-Backbone interact. energy: -0.913 local terms energy: -224.923437 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -656.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.285602 (E_RNA) where: Base-Base interactions energy: -434.148 where: short stacking energy: -204.470 Base-Backbone interact. energy: -0.511 local terms energy: -221.626691 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -523.103732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.103732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103732 (E_RNA) where: Base-Base interactions energy: -309.252 where: short stacking energy: -154.113 Base-Backbone interact. energy: -2.351 local terms energy: -211.500985 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -36.389 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -508.657111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.657111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.657111 (E_RNA) where: Base-Base interactions energy: -337.635 where: short stacking energy: -138.027 Base-Backbone interact. energy: 0.538 local terms energy: -171.560136 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -231.451397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.451397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.451397 (E_RNA) where: Base-Base interactions energy: -91.669 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.737 local terms energy: -139.045264 where: bonds (distance) C4'-P energy: -47.882 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -322.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.712114 (E_RNA) where: Base-Base interactions energy: -198.852 where: short stacking energy: -90.793 Base-Backbone interact. energy: 0.134 local terms energy: -123.993503 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -842.409369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.409369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.409369 (E_RNA) where: Base-Base interactions energy: -582.234 where: short stacking energy: -245.762 Base-Backbone interact. energy: -1.570 local terms energy: -258.605452 where: bonds (distance) C4'-P energy: -47.770 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -61.467 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -66.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -804.675795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.675795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.675795 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -238.265 Base-Backbone interact. energy: -1.562 local terms energy: -247.110683 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -53.067 flat angles P-C4'-P energy: -37.111 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -791.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.939451 (E_RNA) where: Base-Base interactions energy: -552.100 where: short stacking energy: -227.634 Base-Backbone interact. energy: -0.495 local terms energy: -239.344754 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.000 (S_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: 270 Temperature: 1.050000 Total energy: -721.238111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.238111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.238111 (E_RNA) where: Base-Base interactions energy: -486.407 where: short stacking energy: -223.072 Base-Backbone interact. energy: -0.414 local terms energy: -234.417140 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -55.964 Dist. restrs. and SS energy: 0.000 (S_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: 270 Temperature: 1.100000 Total energy: -694.748490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.748490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.748490 (E_RNA) where: Base-Base interactions energy: -473.914 where: short stacking energy: -211.841 Base-Backbone interact. energy: 1.238 local terms energy: -222.072238 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -609.777817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.777817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.777817 (E_RNA) where: Base-Base interactions energy: -403.090 where: short stacking energy: -184.691 Base-Backbone interact. energy: -1.044 local terms energy: -205.643177 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -30.497 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -613.220688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.220688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220688 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -169.416 Base-Backbone interact. energy: -1.576 local terms energy: -192.238374 where: bonds (distance) C4'-P energy: -35.293 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -500.877669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.877669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.877669 (E_RNA) where: Base-Base interactions energy: -340.571 where: short stacking energy: -137.162 Base-Backbone interact. energy: 0.488 local terms energy: -160.795169 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -325.553214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.553214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.553214 (E_RNA) where: Base-Base interactions energy: -171.190 where: short stacking energy: -92.774 Base-Backbone interact. energy: -1.660 local terms energy: -152.702798 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -241.036066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.036066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.036066 (E_RNA) where: Base-Base interactions energy: -105.649 where: short stacking energy: -66.260 Base-Backbone interact. energy: 0.207 local terms energy: -135.594004 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -4.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -856.504616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.504616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.504616 (E_RNA) where: Base-Base interactions energy: -605.920 where: short stacking energy: -240.511 Base-Backbone interact. energy: 2.796 local terms energy: -253.381476 where: bonds (distance) C4'-P energy: -48.087 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -58.031 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -790.033528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.033528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.033528 (E_RNA) where: Base-Base interactions energy: -537.033 where: short stacking energy: -228.757 Base-Backbone interact. energy: 0.377 local terms energy: -253.376865 where: bonds (distance) C4'-P energy: -58.421 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -56.359 flat angles P-C4'-P energy: -32.839 tors. eta vs tors. theta energy: -64.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -784.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.721405 (E_RNA) where: Base-Base interactions energy: -532.502 where: short stacking energy: -230.201 Base-Backbone interact. energy: -1.171 local terms energy: -251.049027 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -39.566 tors. eta vs tors. theta energy: -69.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -736.604141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.604141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.604141 (E_RNA) where: Base-Base interactions energy: -498.269 where: short stacking energy: -239.186 Base-Backbone interact. energy: -0.450 local terms energy: -237.884891 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -50.550 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -35.708 tors. eta vs tors. theta energy: -61.478 Dist. restrs. and SS energy: 0.000 (S_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: 271 Temperature: 1.100000 Total energy: -688.003775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.003775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.003775 (E_RNA) where: Base-Base interactions energy: -477.047 where: short stacking energy: -215.261 Base-Backbone interact. energy: -0.466 local terms energy: -210.490782 where: bonds (distance) C4'-P energy: -49.761 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -598.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.839407 (E_RNA) where: Base-Base interactions energy: -383.206 where: short stacking energy: -156.814 Base-Backbone interact. energy: 0.961 local terms energy: -216.594928 where: bonds (distance) C4'-P energy: -42.374 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -29.179 tors. eta vs tors. theta energy: -44.167 Dist. restrs. and SS energy: 0.000 (S_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: -595.893177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.893177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.893177 (E_RNA) where: Base-Base interactions energy: -380.998 where: short stacking energy: -184.350 Base-Backbone interact. energy: 0.840 local terms energy: -215.735066 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -48.783 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -45.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -520.587624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.587624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.587624 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -151.342 Base-Backbone interact. energy: -0.763 local terms energy: -185.435012 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -40.970 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -430.937016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.937016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.937016 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -121.968 Base-Backbone interact. energy: 4.329 local terms energy: -182.832462 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -30.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -209.125863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.125863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.125863 (E_RNA) where: Base-Base interactions energy: -86.901 where: short stacking energy: -60.830 Base-Backbone interact. energy: -1.650 local terms energy: -120.574581 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: 6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -858.162957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.162957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.162957 (E_RNA) where: Base-Base interactions energy: -593.420 where: short stacking energy: -239.382 Base-Backbone interact. energy: -0.672 local terms energy: -264.070807 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -794.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.917146 (E_RNA) where: Base-Base interactions energy: -561.306 where: short stacking energy: -229.629 Base-Backbone interact. energy: -0.941 local terms energy: -232.670576 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -64.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -764.516337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.516337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.516337 (E_RNA) where: Base-Base interactions energy: -524.665 where: short stacking energy: -211.179 Base-Backbone interact. energy: -1.019 local terms energy: -238.832266 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -45.390 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -64.761 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 1.050000 Total energy: -705.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.576546 (E_RNA) where: Base-Base interactions energy: -481.159 where: short stacking energy: -213.719 Base-Backbone interact. energy: -0.468 local terms energy: -223.949908 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -57.723 Dist. restrs. and SS energy: 0.000 (S_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: 272 Temperature: 1.100000 Total energy: -692.864057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.864057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.864057 (E_RNA) where: Base-Base interactions energy: -467.209 where: short stacking energy: -209.081 Base-Backbone interact. energy: -0.861 local terms energy: -224.793660 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -56.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -608.151914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.151914 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -192.035 Base-Backbone interact. energy: -0.133 local terms energy: -200.665484 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -577.407557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.407557 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -173.673 Base-Backbone interact. energy: -1.527 local terms energy: -197.357919 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -596.768215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.768215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768215 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -184.043 Base-Backbone interact. energy: -0.308 local terms energy: -189.401257 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -345.874935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.874935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874935 (E_RNA) where: Base-Base interactions energy: -203.945 where: short stacking energy: -84.443 Base-Backbone interact. energy: -1.092 local terms energy: -140.837986 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -39.718 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -225.193867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.193867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193867 (E_RNA) where: Base-Base interactions energy: -81.115 where: short stacking energy: -81.966 Base-Backbone interact. energy: -1.856 local terms energy: -142.223645 where: bonds (distance) C4'-P energy: -35.968 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -852.183959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.183959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.183959 (E_RNA) where: Base-Base interactions energy: -602.056 where: short stacking energy: -245.538 Base-Backbone interact. energy: -1.354 local terms energy: -248.773774 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -62.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -792.104870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.104870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.104870 (E_RNA) where: Base-Base interactions energy: -547.981 where: short stacking energy: -232.922 Base-Backbone interact. energy: 0.313 local terms energy: -244.436680 where: bonds (distance) C4'-P energy: -33.744 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -69.676 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 1.000000 Total energy: -778.163971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.163971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.163971 (E_RNA) where: Base-Base interactions energy: -539.183 where: short stacking energy: -210.116 Base-Backbone interact. energy: -1.801 local terms energy: -237.180430 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -49.106 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -40.708 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 1.050000 Total energy: -686.384229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.384229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.384229 (E_RNA) where: Base-Base interactions energy: -471.437 where: short stacking energy: -189.090 Base-Backbone interact. energy: -0.994 local terms energy: -213.953222 where: bonds (distance) C4'-P energy: -36.103 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -54.873 Dist. restrs. and SS energy: 0.000 (S_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: 273 Temperature: 1.100000 Total energy: -699.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.724772 (E_RNA) where: Base-Base interactions energy: -487.075 where: short stacking energy: -220.861 Base-Backbone interact. energy: 0.159 local terms energy: -212.809095 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -35.278 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -36.177 tors. eta vs tors. theta energy: -58.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -590.241066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.241066 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -178.603 Base-Backbone interact. energy: 0.572 local terms energy: -203.544982 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -44.570 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -572.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.424369 (E_RNA) where: Base-Base interactions energy: -376.527 where: short stacking energy: -161.377 Base-Backbone interact. energy: 0.731 local terms energy: -196.628350 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -48.145 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -556.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145292 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -157.753 Base-Backbone interact. energy: 0.973 local terms energy: -173.750901 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -351.055791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.055791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.055791 (E_RNA) where: Base-Base interactions energy: -225.068 where: short stacking energy: -129.578 Base-Backbone interact. energy: -1.074 local terms energy: -124.913959 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -37.358 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -253.097093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.097093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.097093 (E_RNA) where: Base-Base interactions energy: -112.506 where: short stacking energy: -65.455 Base-Backbone interact. energy: -1.873 local terms energy: -138.718186 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: 4.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -846.531560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.531560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.531560 (E_RNA) where: Base-Base interactions energy: -581.349 where: short stacking energy: -237.724 Base-Backbone interact. energy: -1.241 local terms energy: -263.941470 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -54.613 flat angles P-C4'-P energy: -40.470 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -792.051780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.051780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.051780 (E_RNA) where: Base-Base interactions energy: -551.187 where: short stacking energy: -248.997 Base-Backbone interact. energy: 2.781 local terms energy: -243.645247 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.000000 Total energy: -783.076448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.076448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.076448 (E_RNA) where: Base-Base interactions energy: -528.471 where: short stacking energy: -215.021 Base-Backbone interact. energy: -2.500 local terms energy: -252.105439 where: bonds (distance) C4'-P energy: -52.950 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -56.462 flat angles P-C4'-P energy: -37.850 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.000 (S_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: 274 Temperature: 1.050000 Total energy: -688.091483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.091483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.091483 (E_RNA) where: Base-Base interactions energy: -458.718 where: short stacking energy: -205.563 Base-Backbone interact. energy: -0.572 local terms energy: -228.801333 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -57.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -674.527959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.527959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.527959 (E_RNA) where: Base-Base interactions energy: -463.005 where: short stacking energy: -204.495 Base-Backbone interact. energy: -0.656 local terms energy: -210.866648 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -568.381028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381028 (E_RNA) where: Base-Base interactions energy: -374.178 where: short stacking energy: -157.426 Base-Backbone interact. energy: -1.248 local terms energy: -192.955109 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -31.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -561.652590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.652590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.652590 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -171.017 Base-Backbone interact. energy: -2.475 local terms energy: -189.678190 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -33.497 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -531.497972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.497972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.497972 (E_RNA) where: Base-Base interactions energy: -339.899 where: short stacking energy: -128.519 Base-Backbone interact. energy: -2.268 local terms energy: -189.330985 where: bonds (distance) C4'-P energy: -48.973 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -37.825 flat angles P-C4'-P energy: -30.491 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -353.305767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.305767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.305767 (E_RNA) where: Base-Base interactions energy: -187.416 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.031 local terms energy: -165.858814 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -218.882665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.882665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.882665 (E_RNA) where: Base-Base interactions energy: -70.636 where: short stacking energy: -56.165 Base-Backbone interact. energy: -1.348 local terms energy: -146.898896 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -827.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.988390 (E_RNA) where: Base-Base interactions energy: -573.302 where: short stacking energy: -250.096 Base-Backbone interact. energy: -1.506 local terms energy: -253.180776 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -45.588 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -67.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -798.042049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.042049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.042049 (E_RNA) where: Base-Base interactions energy: -554.189 where: short stacking energy: -227.001 Base-Backbone interact. energy: -0.467 local terms energy: -243.386285 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 1.000000 Total energy: -738.333686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.333686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.333686 (E_RNA) where: Base-Base interactions energy: -512.629 where: short stacking energy: -210.271 Base-Backbone interact. energy: -0.769 local terms energy: -224.935703 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 1.050000 Total energy: -706.883109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.883109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.883109 (E_RNA) where: Base-Base interactions energy: -488.349 where: short stacking energy: -205.356 Base-Backbone interact. energy: -0.496 local terms energy: -218.037456 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -54.650 Dist. restrs. and SS energy: 0.000 (S_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: 275 Temperature: 1.100000 Total energy: -692.711866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.711866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.711866 (E_RNA) where: Base-Base interactions energy: -468.363 where: short stacking energy: -202.135 Base-Backbone interact. energy: -0.685 local terms energy: -223.663353 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -32.178 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -593.733343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.733343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.733343 (E_RNA) where: Base-Base interactions energy: -399.707 where: short stacking energy: -161.535 Base-Backbone interact. energy: -1.309 local terms energy: -192.717209 where: bonds (distance) C4'-P energy: -42.456 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -546.610209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.610209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610209 (E_RNA) where: Base-Base interactions energy: -353.682 where: short stacking energy: -171.862 Base-Backbone interact. energy: 0.108 local terms energy: -193.036482 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -43.480 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.258158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.258158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.258158 (E_RNA) where: Base-Base interactions energy: -323.403 where: short stacking energy: -137.566 Base-Backbone interact. energy: 4.167 local terms energy: -186.022372 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -39.202 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -302.822450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.822450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.822450 (E_RNA) where: Base-Base interactions energy: -157.765 where: short stacking energy: -87.460 Base-Backbone interact. energy: 1.082 local terms energy: -146.138859 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -39.086 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: 3.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -213.770425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.770425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.770425 (E_RNA) where: Base-Base interactions energy: -72.968 where: short stacking energy: -68.064 Base-Backbone interact. energy: -1.533 local terms energy: -139.268883 where: bonds (distance) C4'-P energy: -48.760 bonds (distance) P-C4' energy: -52.494 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: 10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -837.952519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.952519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.952519 (E_RNA) where: Base-Base interactions energy: -579.590 where: short stacking energy: -251.116 Base-Backbone interact. energy: -1.354 local terms energy: -257.009197 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -54.227 flat angles P-C4'-P energy: -43.524 tors. eta vs tors. theta energy: -69.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -767.095164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.095164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.095164 (E_RNA) where: Base-Base interactions energy: -538.176 where: short stacking energy: -210.360 Base-Backbone interact. energy: -1.543 local terms energy: -227.375770 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -58.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -756.076565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.076565 (E_RNA) where: Base-Base interactions energy: -518.483 where: short stacking energy: -215.864 Base-Backbone interact. energy: 0.483 local terms energy: -238.076529 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -37.613 tors. eta vs tors. theta energy: -54.297 Dist. restrs. and SS energy: 0.000 (S_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: 276 Temperature: 1.050000 Total energy: -686.183444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.183444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.183444 (E_RNA) where: Base-Base interactions energy: -447.073 where: short stacking energy: -201.952 Base-Backbone interact. energy: -1.291 local terms energy: -237.820192 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -676.006698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.006698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.006698 (E_RNA) where: Base-Base interactions energy: -457.442 where: short stacking energy: -188.380 Base-Backbone interact. energy: -1.412 local terms energy: -217.152313 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -39.850 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -605.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.297361 (E_RNA) where: Base-Base interactions energy: -422.774 where: short stacking energy: -178.992 Base-Backbone interact. energy: -2.222 local terms energy: -180.302238 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -565.490147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.490147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490147 (E_RNA) where: Base-Base interactions energy: -365.903 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.734 local terms energy: -198.853391 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -43.265 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -461.411422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.411422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.411422 (E_RNA) where: Base-Base interactions energy: -280.517 where: short stacking energy: -123.964 Base-Backbone interact. energy: -1.183 local terms energy: -179.711489 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -51.598 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -312.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.347338 (E_RNA) where: Base-Base interactions energy: -143.514 where: short stacking energy: -91.363 Base-Backbone interact. energy: -2.471 local terms energy: -166.362746 where: bonds (distance) C4'-P energy: -37.195 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -208.077398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.077398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.077398 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -59.833 Base-Backbone interact. energy: 0.794 local terms energy: -131.490633 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: 7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -830.905831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.905831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.905831 (E_RNA) where: Base-Base interactions energy: -573.598 where: short stacking energy: -251.299 Base-Backbone interact. energy: -1.647 local terms energy: -255.661492 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -37.010 tors. eta vs tors. theta energy: -66.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -810.952807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.952807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.952807 (E_RNA) where: Base-Base interactions energy: -571.432 where: short stacking energy: -230.465 Base-Backbone interact. energy: -0.130 local terms energy: -239.390579 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -786.131545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.131545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.131545 (E_RNA) where: Base-Base interactions energy: -528.401 where: short stacking energy: -234.670 Base-Backbone interact. energy: -0.878 local terms energy: -256.852510 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -715.638075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.638075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.638075 (E_RNA) where: Base-Base interactions energy: -493.841 where: short stacking energy: -214.708 Base-Backbone interact. energy: -0.528 local terms energy: -221.269310 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -60.535 Dist. restrs. and SS energy: 0.000 (S_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: 277 Temperature: 1.100000 Total energy: -699.375550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.375550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.375550 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -212.323 Base-Backbone interact. energy: -2.829 local terms energy: -223.639296 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -59.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -641.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.772036 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.315 local terms energy: -220.468613 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -52.232 flat angles C4'-P-C4' energy: -40.841 flat angles P-C4'-P energy: -38.173 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -552.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026498 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.376 local terms energy: -181.545596 where: bonds (distance) C4'-P energy: -42.686 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -467.198411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.198411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.198411 (E_RNA) where: Base-Base interactions energy: -291.350 where: short stacking energy: -141.919 Base-Backbone interact. energy: 0.189 local terms energy: -176.037772 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -313.498717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.498717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.498717 (E_RNA) where: Base-Base interactions energy: -157.880 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.615 local terms energy: -155.004233 where: bonds (distance) C4'-P energy: -40.555 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -225.113466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.113466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.113466 (E_RNA) where: Base-Base interactions energy: -95.526 where: short stacking energy: -81.351 Base-Backbone interact. energy: 0.051 local terms energy: -129.638911 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -37.769 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -814.875203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.875203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.875203 (E_RNA) where: Base-Base interactions energy: -567.456 where: short stacking energy: -231.235 Base-Backbone interact. energy: -1.430 local terms energy: -245.989708 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -54.906 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -788.781500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.781500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.781500 (E_RNA) where: Base-Base interactions energy: -544.397 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.607 local terms energy: -242.777499 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -774.909274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.909274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.909274 (E_RNA) where: Base-Base interactions energy: -529.889 where: short stacking energy: -231.944 Base-Backbone interact. energy: -0.708 local terms energy: -244.312409 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -37.067 tors. eta vs tors. theta energy: -69.521 Dist. restrs. and SS energy: 0.000 (S_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: 278 Temperature: 1.050000 Total energy: -712.549423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.549423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.549423 (E_RNA) where: Base-Base interactions energy: -493.775 where: short stacking energy: -217.945 Base-Backbone interact. energy: -0.732 local terms energy: -218.042501 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -52.254 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -58.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -689.698472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.698472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.698472 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -210.996 Base-Backbone interact. energy: -0.138 local terms energy: -232.239666 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -58.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -681.160290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.160290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.160290 (E_RNA) where: Base-Base interactions energy: -467.643 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.945 local terms energy: -212.572438 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -52.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -577.781205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.781205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.781205 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -174.520 Base-Backbone interact. energy: -1.030 local terms energy: -193.516396 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -451.078279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.078279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.078279 (E_RNA) where: Base-Base interactions energy: -289.048 where: short stacking energy: -131.467 Base-Backbone interact. energy: -1.406 local terms energy: -160.624149 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -36.880 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -342.922898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922898 (E_RNA) where: Base-Base interactions energy: -179.377 where: short stacking energy: -97.257 Base-Backbone interact. energy: -1.559 local terms energy: -161.986911 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -209.155837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.155837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.155837 (E_RNA) where: Base-Base interactions energy: -69.257 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.691 local terms energy: -139.207778 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: 4.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -828.309474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.309474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.309474 (E_RNA) where: Base-Base interactions energy: -564.783 where: short stacking energy: -233.496 Base-Backbone interact. energy: 0.526 local terms energy: -264.052281 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -68.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -808.744912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.744912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.744912 (E_RNA) where: Base-Base interactions energy: -561.036 where: short stacking energy: -243.405 Base-Backbone interact. energy: 1.545 local terms energy: -249.253522 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -61.676 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -63.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -756.954427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.954427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.954427 (E_RNA) where: Base-Base interactions energy: -510.138 where: short stacking energy: -232.981 Base-Backbone interact. energy: -2.103 local terms energy: -244.713767 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -65.869 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.050000 Total energy: -737.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.786154 (E_RNA) where: Base-Base interactions energy: -499.031 where: short stacking energy: -232.253 Base-Backbone interact. energy: -0.791 local terms energy: -237.964546 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.000 (S_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: 279 Temperature: 1.100000 Total energy: -684.429937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.429937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.429937 (E_RNA) where: Base-Base interactions energy: -461.088 where: short stacking energy: -205.511 Base-Backbone interact. energy: -3.763 local terms energy: -219.578753 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -39.345 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -28.951 tors. eta vs tors. theta energy: -59.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -672.872122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.872122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.872122 (E_RNA) where: Base-Base interactions energy: -459.802 where: short stacking energy: -200.137 Base-Backbone interact. energy: -2.040 local terms energy: -211.030028 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -60.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -560.030534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.030534 (E_RNA) where: Base-Base interactions energy: -338.861 where: short stacking energy: -164.699 Base-Backbone interact. energy: -1.692 local terms energy: -219.477679 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -413.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.405443 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -124.472 Base-Backbone interact. energy: 0.026 local terms energy: -185.338733 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -327.357105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.357105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.357105 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -88.295 Base-Backbone interact. energy: 0.798 local terms energy: -157.549766 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -11.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -195.080387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.080387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.080387 (E_RNA) where: Base-Base interactions energy: -60.275 where: short stacking energy: -45.985 Base-Backbone interact. energy: -0.639 local terms energy: -134.166378 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: 8.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -817.047957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.047957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.047957 (E_RNA) where: Base-Base interactions energy: -563.355 where: short stacking energy: -227.846 Base-Backbone interact. energy: -1.716 local terms energy: -251.976734 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -56.600 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -64.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -799.100952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.100952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.100952 (E_RNA) where: Base-Base interactions energy: -557.830 where: short stacking energy: -230.192 Base-Backbone interact. energy: -2.130 local terms energy: -239.141367 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -63.486 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 1.000000 Total energy: -771.094640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.094640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.094640 (E_RNA) where: Base-Base interactions energy: -536.045 where: short stacking energy: -230.953 Base-Backbone interact. energy: -1.672 local terms energy: -233.377483 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -63.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -732.930616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.930616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.930616 (E_RNA) where: Base-Base interactions energy: -502.666 where: short stacking energy: -202.972 Base-Backbone interact. energy: -1.774 local terms energy: -228.491463 where: bonds (distance) C4'-P energy: -43.438 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -52.499 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.000 (S_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: 280 Temperature: 1.100000 Total energy: -707.986987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.986987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.986987 (E_RNA) where: Base-Base interactions energy: -483.830 where: short stacking energy: -203.050 Base-Backbone interact. energy: -2.780 local terms energy: -221.377068 where: bonds (distance) C4'-P energy: -35.192 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -671.455377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.455377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.455377 (E_RNA) where: Base-Base interactions energy: -454.433 where: short stacking energy: -202.991 Base-Backbone interact. energy: -0.527 local terms energy: -216.496018 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -531.255421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.255421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.255421 (E_RNA) where: Base-Base interactions energy: -355.424 where: short stacking energy: -162.608 Base-Backbone interact. energy: -2.127 local terms energy: -173.704440 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -422.840577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.840577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.840577 (E_RNA) where: Base-Base interactions energy: -243.627 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.267 local terms energy: -178.946112 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -23.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -342.610587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.610587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.610587 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -87.345 Base-Backbone interact. energy: 0.300 local terms energy: -157.934810 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -241.385193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.385193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.385193 (E_RNA) where: Base-Base interactions energy: -101.079 where: short stacking energy: -74.846 Base-Backbone interact. energy: -1.498 local terms energy: -138.808242 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -826.061962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.061962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.061962 (E_RNA) where: Base-Base interactions energy: -563.046 where: short stacking energy: -234.548 Base-Backbone interact. energy: -1.549 local terms energy: -261.467247 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -52.101 flat angles C4'-P-C4' energy: -56.027 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -67.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -806.863680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.863680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.863680 (E_RNA) where: Base-Base interactions energy: -559.076 where: short stacking energy: -235.261 Base-Backbone interact. energy: -0.875 local terms energy: -246.912992 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -51.316 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -36.851 tors. eta vs tors. theta energy: -62.298 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 1.000000 Total energy: -763.017879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.017879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.017879 (E_RNA) where: Base-Base interactions energy: -509.978 where: short stacking energy: -232.548 Base-Backbone interact. energy: -1.458 local terms energy: -251.582568 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -55.606 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -67.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -716.088012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.088012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.088012 (E_RNA) where: Base-Base interactions energy: -475.235 where: short stacking energy: -224.458 Base-Backbone interact. energy: -1.496 local terms energy: -239.357251 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -36.091 tors. eta vs tors. theta energy: -63.075 Dist. restrs. and SS energy: 0.000 (S_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: 281 Temperature: 1.100000 Total energy: -689.673804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.673804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.673804 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -206.761 Base-Backbone interact. energy: -1.538 local terms energy: -237.703267 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -56.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -624.483755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.483755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.483755 (E_RNA) where: Base-Base interactions energy: -414.735 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.168 local terms energy: -209.579975 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -46.874 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.736748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.736748 (E_RNA) where: Base-Base interactions energy: -339.043 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.326 local terms energy: -201.367865 where: bonds (distance) C4'-P energy: -47.384 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -396.120342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.120342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.120342 (E_RNA) where: Base-Base interactions energy: -233.880 where: short stacking energy: -117.936 Base-Backbone interact. energy: 1.830 local terms energy: -164.069549 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -44.327 flat angles C4'-P-C4' energy: -37.670 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -313.590092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.590092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.590092 (E_RNA) where: Base-Base interactions energy: -166.926 where: short stacking energy: -93.869 Base-Backbone interact. energy: -2.083 local terms energy: -144.581713 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -204.850277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.850277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.850277 (E_RNA) where: Base-Base interactions energy: -85.636 where: short stacking energy: -71.252 Base-Backbone interact. energy: 0.602 local terms energy: -119.815940 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.527932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.527932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.527932 (E_RNA) where: Base-Base interactions energy: -555.476 where: short stacking energy: -227.624 Base-Backbone interact. energy: -2.766 local terms energy: -258.285640 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -54.066 flat angles P-C4'-P energy: -35.915 tors. eta vs tors. theta energy: -67.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -811.378605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.378605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.378605 (E_RNA) where: Base-Base interactions energy: -563.917 where: short stacking energy: -232.080 Base-Backbone interact. energy: -0.433 local terms energy: -247.028932 where: bonds (distance) C4'-P energy: -47.127 bonds (distance) P-C4' energy: -43.586 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -66.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -781.020243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.020243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.020243 (E_RNA) where: Base-Base interactions energy: -525.080 where: short stacking energy: -230.849 Base-Backbone interact. energy: -0.897 local terms energy: -255.043781 where: bonds (distance) C4'-P energy: -46.483 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -698.929503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.929503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.929503 (E_RNA) where: Base-Base interactions energy: -468.846 where: short stacking energy: -207.152 Base-Backbone interact. energy: -0.318 local terms energy: -229.765385 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -674.525001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.525001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.525001 (E_RNA) where: Base-Base interactions energy: -461.073 where: short stacking energy: -211.786 Base-Backbone interact. energy: 1.132 local terms energy: -214.584845 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -643.726013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.726013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.726013 (E_RNA) where: Base-Base interactions energy: -437.899 where: short stacking energy: -182.215 Base-Backbone interact. energy: -0.467 local terms energy: -205.359770 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -550.376086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.376086 (E_RNA) where: Base-Base interactions energy: -353.874 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.739 local terms energy: -195.763261 where: bonds (distance) C4'-P energy: -41.283 bonds (distance) P-C4' energy: -36.390 flat angles C4'-P-C4' energy: -44.362 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -414.765236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.765236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.765236 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -120.377 Base-Backbone interact. energy: 1.629 local terms energy: -163.432684 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -225.219990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.219990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219990 (E_RNA) where: Base-Base interactions energy: -96.995 where: short stacking energy: -65.247 Base-Backbone interact. energy: -1.516 local terms energy: -126.708509 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -266.041150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.041150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.041150 (E_RNA) where: Base-Base interactions energy: -131.661 where: short stacking energy: -75.925 Base-Backbone interact. energy: -0.328 local terms energy: -134.052556 where: bonds (distance) C4'-P energy: -37.483 bonds (distance) P-C4' energy: -36.140 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -815.240336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.240336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.240336 (E_RNA) where: Base-Base interactions energy: -560.743 where: short stacking energy: -230.957 Base-Backbone interact. energy: -1.068 local terms energy: -253.429803 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -779.252579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.252579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.252579 (E_RNA) where: Base-Base interactions energy: -527.427 where: short stacking energy: -230.976 Base-Backbone interact. energy: -1.198 local terms energy: -250.627697 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -49.966 flat angles C4'-P-C4' energy: -54.485 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -67.618 Dist. restrs. and SS energy: 0.000 (S_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: 283 Temperature: 1.000000 Total energy: -778.045946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.045946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.045946 (E_RNA) where: Base-Base interactions energy: -547.045 where: short stacking energy: -225.439 Base-Backbone interact. energy: 1.587 local terms energy: -232.587727 where: bonds (distance) C4'-P energy: -39.185 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -700.238174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.238174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.238174 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -188.303 Base-Backbone interact. energy: -0.932 local terms energy: -243.793564 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -53.461 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -683.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.713529 (E_RNA) where: Base-Base interactions energy: -463.858 where: short stacking energy: -193.063 Base-Backbone interact. energy: 0.486 local terms energy: -220.341982 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -658.342653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.342653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.342653 (E_RNA) where: Base-Base interactions energy: -443.897 where: short stacking energy: -194.344 Base-Backbone interact. energy: -0.655 local terms energy: -213.791187 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -37.204 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -61.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -539.508379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508379 (E_RNA) where: Base-Base interactions energy: -343.971 where: short stacking energy: -156.881 Base-Backbone interact. energy: -1.158 local terms energy: -194.379092 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -457.218043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.218043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.218043 (E_RNA) where: Base-Base interactions energy: -284.338 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.523 local terms energy: -172.356947 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -38.849 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -22.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -218.974611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.974611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.974611 (E_RNA) where: Base-Base interactions energy: -81.026 where: short stacking energy: -75.664 Base-Backbone interact. energy: -0.858 local terms energy: -137.090400 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -221.458386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.458386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.458386 (E_RNA) where: Base-Base interactions energy: -83.299 where: short stacking energy: -73.034 Base-Backbone interact. energy: 1.998 local terms energy: -140.158014 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -38.456 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: 3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -816.171154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.171154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.171154 (E_RNA) where: Base-Base interactions energy: -560.613 where: short stacking energy: -231.544 Base-Backbone interact. energy: -1.641 local terms energy: -253.916922 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -49.897 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 0.000 (S_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: 284 Temperature: 0.950000 Total energy: -781.557905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.557905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.557905 (E_RNA) where: Base-Base interactions energy: -525.031 where: short stacking energy: -236.041 Base-Backbone interact. energy: -1.186 local terms energy: -255.340556 where: bonds (distance) C4'-P energy: -54.181 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -57.088 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -66.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -782.057478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.057478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.057478 (E_RNA) where: Base-Base interactions energy: -537.993 where: short stacking energy: -238.237 Base-Backbone interact. energy: -0.805 local terms energy: -243.259430 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -35.203 tors. eta vs tors. theta energy: -64.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -709.180401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.180401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.180401 (E_RNA) where: Base-Base interactions energy: -483.089 where: short stacking energy: -220.078 Base-Backbone interact. energy: 1.566 local terms energy: -227.657195 where: bonds (distance) C4'-P energy: -46.770 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -32.153 tors. eta vs tors. theta energy: -57.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -693.654386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.654386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.654386 (E_RNA) where: Base-Base interactions energy: -473.277 where: short stacking energy: -202.494 Base-Backbone interact. energy: -0.176 local terms energy: -220.200640 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -57.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -671.557777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.557777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.557777 (E_RNA) where: Base-Base interactions energy: -457.754 where: short stacking energy: -203.070 Base-Backbone interact. energy: -1.122 local terms energy: -212.681317 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -52.159 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -549.197080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197080 (E_RNA) where: Base-Base interactions energy: -354.868 where: short stacking energy: -162.174 Base-Backbone interact. energy: -0.089 local terms energy: -194.240270 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -489.622430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.622430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.622430 (E_RNA) where: Base-Base interactions energy: -298.755 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.894 local terms energy: -189.973277 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -27.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -228.773141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.773141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.773141 (E_RNA) where: Base-Base interactions energy: -102.292 where: short stacking energy: -76.945 Base-Backbone interact. energy: 0.738 local terms energy: -127.218611 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -204.674709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.674709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.674709 (E_RNA) where: Base-Base interactions energy: -84.825 where: short stacking energy: -77.490 Base-Backbone interact. energy: -0.869 local terms energy: -118.980249 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: 4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -820.703807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.703807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.703807 (E_RNA) where: Base-Base interactions energy: -561.709 where: short stacking energy: -226.905 Base-Backbone interact. energy: -1.150 local terms energy: -257.844972 where: bonds (distance) C4'-P energy: -50.027 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -56.850 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -70.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -792.225699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.225699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.225699 (E_RNA) where: Base-Base interactions energy: -546.922 where: short stacking energy: -240.995 Base-Backbone interact. energy: 0.927 local terms energy: -246.230825 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -72.072 Dist. restrs. and SS energy: 0.000 (S_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: 285 Temperature: 1.000000 Total energy: -754.104170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.104170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.104170 (E_RNA) where: Base-Base interactions energy: -524.677 where: short stacking energy: -227.188 Base-Backbone interact. energy: -1.941 local terms energy: -227.486138 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -724.798370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.798370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.798370 (E_RNA) where: Base-Base interactions energy: -489.756 where: short stacking energy: -203.422 Base-Backbone interact. energy: 1.835 local terms energy: -236.877445 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -42.000 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -679.949601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.949601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.949601 (E_RNA) where: Base-Base interactions energy: -467.194 where: short stacking energy: -195.912 Base-Backbone interact. energy: -1.160 local terms energy: -211.595671 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -57.649 Dist. restrs. and SS energy: 0.000 (S_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: 285 Temperature: 1.150000 Total energy: -670.551616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.551616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.551616 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -196.521 Base-Backbone interact. energy: -0.693 local terms energy: -223.630961 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -58.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -537.445593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.445593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.445593 (E_RNA) where: Base-Base interactions energy: -354.645 where: short stacking energy: -151.155 Base-Backbone interact. energy: -0.981 local terms energy: -181.819685 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -470.366226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.366226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.366226 (E_RNA) where: Base-Base interactions energy: -305.243 where: short stacking energy: -132.669 Base-Backbone interact. energy: -1.097 local terms energy: -164.025538 where: bonds (distance) C4'-P energy: -37.082 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -230.889752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.889752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.889752 (E_RNA) where: Base-Base interactions energy: -85.528 where: short stacking energy: -57.262 Base-Backbone interact. energy: -0.454 local terms energy: -144.907147 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: 7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -214.975606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.975606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.975606 (E_RNA) where: Base-Base interactions energy: -82.008 where: short stacking energy: -62.371 Base-Backbone interact. energy: -2.236 local terms energy: -130.731105 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -38.973 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: 0.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -822.779061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.779061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.779061 (E_RNA) where: Base-Base interactions energy: -572.903 where: short stacking energy: -243.406 Base-Backbone interact. energy: -0.024 local terms energy: -249.852468 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -818.440315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.440315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.440315 (E_RNA) where: Base-Base interactions energy: -571.769 where: short stacking energy: -236.004 Base-Backbone interact. energy: -0.442 local terms energy: -246.228844 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.000000 Total energy: -773.077849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.077849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.077849 (E_RNA) where: Base-Base interactions energy: -533.196 where: short stacking energy: -213.608 Base-Backbone interact. energy: -1.214 local terms energy: -238.667066 where: bonds (distance) C4'-P energy: -46.198 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -59.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -744.160554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.160554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.160554 (E_RNA) where: Base-Base interactions energy: -500.583 where: short stacking energy: -224.318 Base-Backbone interact. energy: -1.245 local terms energy: -242.332676 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -63.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -692.487271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.487271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.487271 (E_RNA) where: Base-Base interactions energy: -456.420 where: short stacking energy: -197.041 Base-Backbone interact. energy: 0.580 local terms energy: -236.647705 where: bonds (distance) C4'-P energy: -47.334 bonds (distance) P-C4' energy: -50.955 flat angles C4'-P-C4' energy: -47.735 flat angles P-C4'-P energy: -35.353 tors. eta vs tors. theta energy: -55.271 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.150000 Total energy: -675.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.864530 (E_RNA) where: Base-Base interactions energy: -453.605 where: short stacking energy: -198.549 Base-Backbone interact. energy: -0.332 local terms energy: -221.927803 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -47.718 flat angles C4'-P-C4' energy: -43.025 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -59.970 Dist. restrs. and SS energy: 0.000 (S_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: 286 Temperature: 1.200000 Total energy: -554.581654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581654 (E_RNA) where: Base-Base interactions energy: -368.748 where: short stacking energy: -158.604 Base-Backbone interact. energy: -2.725 local terms energy: -183.108665 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -46.233 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -468.326456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.326456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.326456 (E_RNA) where: Base-Base interactions energy: -301.008 where: short stacking energy: -128.324 Base-Backbone interact. energy: 1.873 local terms energy: -169.191264 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -43.503 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -261.134190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.134190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.134190 (E_RNA) where: Base-Base interactions energy: -102.088 where: short stacking energy: -91.321 Base-Backbone interact. energy: -0.628 local terms energy: -158.417981 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -209.931124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.931124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.931124 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -53.222 Base-Backbone interact. energy: -1.141 local terms energy: -143.017828 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -820.591502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.591502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.591502 (E_RNA) where: Base-Base interactions energy: -571.423 where: short stacking energy: -241.215 Base-Backbone interact. energy: -1.161 local terms energy: -248.007339 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -65.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -801.463867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.463867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.463867 (E_RNA) where: Base-Base interactions energy: -554.186 where: short stacking energy: -234.567 Base-Backbone interact. energy: -1.028 local terms energy: -246.249421 where: bonds (distance) C4'-P energy: -51.098 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.000000 Total energy: -780.178859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.178859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.178859 (E_RNA) where: Base-Base interactions energy: -528.837 where: short stacking energy: -226.338 Base-Backbone interact. energy: -2.530 local terms energy: -248.811429 where: bonds (distance) C4'-P energy: -46.481 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -37.225 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -744.753788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.753788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.753788 (E_RNA) where: Base-Base interactions energy: -507.391 where: short stacking energy: -241.529 Base-Backbone interact. energy: -0.562 local terms energy: -236.800820 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -665.999754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.999754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.999754 (E_RNA) where: Base-Base interactions energy: -446.182 where: short stacking energy: -185.772 Base-Backbone interact. energy: -0.571 local terms energy: -219.247169 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -57.186 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.150000 Total energy: -662.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.055859 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -197.950 Base-Backbone interact. energy: -1.866 local terms energy: -214.201115 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -39.813 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.000 (S_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: 287 Temperature: 1.200000 Total energy: -530.630242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630242 (E_RNA) where: Base-Base interactions energy: -361.134 where: short stacking energy: -157.702 Base-Backbone interact. energy: -1.081 local terms energy: -168.415563 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -43.134 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -481.028460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.028460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.028460 (E_RNA) where: Base-Base interactions energy: -307.502 where: short stacking energy: -128.376 Base-Backbone interact. energy: 1.736 local terms energy: -175.262769 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -22.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -248.698588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.698588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.698588 (E_RNA) where: Base-Base interactions energy: -104.379 where: short stacking energy: -73.025 Base-Backbone interact. energy: 0.367 local terms energy: -144.686253 where: bonds (distance) C4'-P energy: -33.917 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -38.201 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -229.934819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.934819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.934819 (E_RNA) where: Base-Base interactions energy: -104.988 where: short stacking energy: -76.140 Base-Backbone interact. energy: -0.297 local terms energy: -124.648905 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -812.808241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.808241 (E_RNA) where: Base-Base interactions energy: -559.288 where: short stacking energy: -234.374 Base-Backbone interact. energy: -1.748 local terms energy: -251.772206 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -48.153 flat angles C4'-P-C4' energy: -56.000 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -58.546 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 0.950000 Total energy: -805.000562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.000562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.000562 (E_RNA) where: Base-Base interactions energy: -560.785 where: short stacking energy: -228.592 Base-Backbone interact. energy: -1.221 local terms energy: -242.994443 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -60.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -765.670389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.670389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.670389 (E_RNA) where: Base-Base interactions energy: -520.336 where: short stacking energy: -227.113 Base-Backbone interact. energy: -2.022 local terms energy: -243.312462 where: bonds (distance) C4'-P energy: -48.158 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -707.432692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.432692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.432692 (E_RNA) where: Base-Base interactions energy: -474.199 where: short stacking energy: -208.002 Base-Backbone interact. energy: -1.024 local terms energy: -232.209306 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -52.818 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.100000 Total energy: -682.367907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.367907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.367907 (E_RNA) where: Base-Base interactions energy: -467.698 where: short stacking energy: -216.065 Base-Backbone interact. energy: -2.163 local terms energy: -212.507153 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -671.547481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.547481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.547481 (E_RNA) where: Base-Base interactions energy: -466.477 where: short stacking energy: -203.736 Base-Backbone interact. energy: -1.043 local terms energy: -204.027362 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.000 (S_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: 288 Temperature: 1.200000 Total energy: -530.287733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.287733 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.584 local terms energy: -193.427577 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -473.804958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804958 (E_RNA) where: Base-Base interactions energy: -310.003 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.266 local terms energy: -163.536353 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -14.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -222.686631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.686631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.686631 (E_RNA) where: Base-Base interactions energy: -81.188 where: short stacking energy: -69.176 Base-Backbone interact. energy: -1.181 local terms energy: -140.318060 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -196.512551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.512551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.512551 (E_RNA) where: Base-Base interactions energy: -61.518 where: short stacking energy: -55.015 Base-Backbone interact. energy: -0.650 local terms energy: -134.344661 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -38.084 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: 9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -812.700068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.700068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.700068 (E_RNA) where: Base-Base interactions energy: -573.556 where: short stacking energy: -247.140 Base-Backbone interact. energy: -1.626 local terms energy: -237.517414 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 0.000 (S_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: 289 Temperature: 0.950000 Total energy: -802.547749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.547749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.547749 (E_RNA) where: Base-Base interactions energy: -547.908 where: short stacking energy: -247.862 Base-Backbone interact. energy: -2.593 local terms energy: -252.046739 where: bonds (distance) C4'-P energy: -48.164 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -65.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -791.150799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.150799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.150799 (E_RNA) where: Base-Base interactions energy: -543.730 where: short stacking energy: -244.520 Base-Backbone interact. energy: -0.587 local terms energy: -246.832968 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -54.791 flat angles P-C4'-P energy: -40.979 tors. eta vs tors. theta energy: -62.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -731.120977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.120977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.120977 (E_RNA) where: Base-Base interactions energy: -498.377 where: short stacking energy: -217.899 Base-Backbone interact. energy: -0.775 local terms energy: -231.968644 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -59.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -689.080407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.080407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.080407 (E_RNA) where: Base-Base interactions energy: -463.507 where: short stacking energy: -205.870 Base-Backbone interact. energy: -0.568 local terms energy: -225.004804 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -63.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -657.806227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.806227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.806227 (E_RNA) where: Base-Base interactions energy: -452.983 where: short stacking energy: -181.019 Base-Backbone interact. energy: -1.917 local terms energy: -202.906049 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.000 (S_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: 289 Temperature: 1.200000 Total energy: -520.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686948 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.645 local terms energy: -182.001488 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -462.955856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.955856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.955856 (E_RNA) where: Base-Base interactions energy: -288.371 where: short stacking energy: -137.160 Base-Backbone interact. energy: -1.069 local terms energy: -173.515699 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -49.481 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -234.465304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.465304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.465304 (E_RNA) where: Base-Base interactions energy: -77.381 where: short stacking energy: -73.186 Base-Backbone interact. energy: 2.151 local terms energy: -159.235545 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -249.450150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.450150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.450150 (E_RNA) where: Base-Base interactions energy: -109.429 where: short stacking energy: -80.086 Base-Backbone interact. energy: -1.331 local terms energy: -138.690472 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -8.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -821.555493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.555493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.555493 (E_RNA) where: Base-Base interactions energy: -572.415 where: short stacking energy: -234.633 Base-Backbone interact. energy: -2.459 local terms energy: -246.682011 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -62.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -790.800593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.800593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.800593 (E_RNA) where: Base-Base interactions energy: -546.319 where: short stacking energy: -244.986 Base-Backbone interact. energy: -1.012 local terms energy: -243.469209 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -53.240 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -65.806 Dist. restrs. and SS energy: 0.000 (S_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: 290 Temperature: 1.000000 Total energy: -792.906284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.906284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.906284 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -220.586 Base-Backbone interact. energy: -1.963 local terms energy: -241.309243 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -39.541 tors. eta vs tors. theta energy: -62.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -745.622609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.622609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.622609 (E_RNA) where: Base-Base interactions energy: -517.673 where: short stacking energy: -226.361 Base-Backbone interact. energy: 0.569 local terms energy: -228.518516 where: bonds (distance) C4'-P energy: -39.264 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -40.837 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 0.000 (S_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: 290 Temperature: 1.100000 Total energy: -681.335948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.335948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.335948 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -192.797 Base-Backbone interact. energy: -1.709 local terms energy: -216.188210 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -659.597699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.597699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.597699 (E_RNA) where: Base-Base interactions energy: -440.973 where: short stacking energy: -201.958 Base-Backbone interact. energy: -1.376 local terms energy: -217.249478 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -54.331 Dist. restrs. and SS energy: 0.000 (S_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: 290 Temperature: 1.200000 Total energy: -500.430885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.430885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430885 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -135.746 Base-Backbone interact. energy: -1.258 local terms energy: -188.473976 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -411.936916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.936916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.936916 (E_RNA) where: Base-Base interactions energy: -252.544 where: short stacking energy: -128.736 Base-Backbone interact. energy: 1.642 local terms energy: -161.034896 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -38.680 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -218.737089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.737089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.737089 (E_RNA) where: Base-Base interactions energy: -75.322 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.399 local terms energy: -143.016568 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -221.136166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.136166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.136166 (E_RNA) where: Base-Base interactions energy: -103.621 where: short stacking energy: -78.938 Base-Backbone interact. energy: 3.128 local terms energy: -120.643093 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -36.620 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -830.247285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.247285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.247285 (E_RNA) where: Base-Base interactions energy: -569.717 where: short stacking energy: -250.445 Base-Backbone interact. energy: -1.299 local terms energy: -259.230815 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -58.287 flat angles P-C4'-P energy: -43.187 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -793.327160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.327160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.327160 (E_RNA) where: Base-Base interactions energy: -541.977 where: short stacking energy: -241.467 Base-Backbone interact. energy: -0.807 local terms energy: -250.543001 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -42.290 flat angles C4'-P-C4' energy: -54.546 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -66.890 Dist. restrs. and SS energy: 0.000 (S_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: 291 Temperature: 1.000000 Total energy: -789.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.988353 (E_RNA) where: Base-Base interactions energy: -539.369 where: short stacking energy: -225.417 Base-Backbone interact. energy: -1.343 local terms energy: -249.275945 where: bonds (distance) C4'-P energy: -38.186 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -39.901 tors. eta vs tors. theta energy: -65.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -752.217987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.217987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.217987 (E_RNA) where: Base-Base interactions energy: -535.552 where: short stacking energy: -225.890 Base-Backbone interact. energy: -0.954 local terms energy: -215.712715 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -31.240 tors. eta vs tors. theta energy: -58.659 Dist. restrs. and SS energy: 0.000 (S_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: 291 Temperature: 1.100000 Total energy: -658.021694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.021694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.021694 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -191.092 Base-Backbone interact. energy: -1.301 local terms energy: -220.384792 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -48.614 flat angles C4'-P-C4' energy: -40.805 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -665.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.850012 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -183.109 Base-Backbone interact. energy: -0.105 local terms energy: -231.600528 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -55.066 Dist. restrs. and SS energy: 0.000 (S_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: 291 Temperature: 1.200000 Total energy: -494.863748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.863748 (E_RNA) where: Base-Base interactions energy: -297.624 where: short stacking energy: -138.704 Base-Backbone interact. energy: 2.257 local terms energy: -199.497539 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -426.435484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.435484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.435484 (E_RNA) where: Base-Base interactions energy: -260.133 where: short stacking energy: -131.862 Base-Backbone interact. energy: 1.241 local terms energy: -167.544018 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.477 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -250.468812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.468812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.468812 (E_RNA) where: Base-Base interactions energy: -90.880 where: short stacking energy: -67.119 Base-Backbone interact. energy: -1.900 local terms energy: -157.689085 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -202.324692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.324692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.324692 (E_RNA) where: Base-Base interactions energy: -85.324 where: short stacking energy: -60.722 Base-Backbone interact. energy: 0.857 local terms energy: -117.857669 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: 3.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -811.798291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.798291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.798291 (E_RNA) where: Base-Base interactions energy: -560.422 where: short stacking energy: -236.266 Base-Backbone interact. energy: -2.998 local terms energy: -248.379002 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -55.433 flat angles P-C4'-P energy: -34.203 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -809.989772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.989772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.989772 (E_RNA) where: Base-Base interactions energy: -561.655 where: short stacking energy: -236.510 Base-Backbone interact. energy: -0.995 local terms energy: -247.339059 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -44.024 tors. eta vs tors. theta energy: -59.353 Dist. restrs. and SS energy: 0.000 (S_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: 292 Temperature: 1.000000 Total energy: -775.278600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.278600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.278600 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -251.090 Base-Backbone interact. energy: -1.524 local terms energy: -257.038176 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -751.033806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.033806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.033806 (E_RNA) where: Base-Base interactions energy: -500.526 where: short stacking energy: -233.399 Base-Backbone interact. energy: -0.058 local terms energy: -250.449382 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -65.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -657.197498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.197498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.197498 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -192.613 Base-Backbone interact. energy: 2.019 local terms energy: -221.469542 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -52.500 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.000 (S_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: 292 Temperature: 1.150000 Total energy: -633.320579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.320579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.320579 (E_RNA) where: Base-Base interactions energy: -432.786 where: short stacking energy: -194.700 Base-Backbone interact. energy: -1.384 local terms energy: -199.150628 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -31.842 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -536.393201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.393201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.393201 (E_RNA) where: Base-Base interactions energy: -348.880 where: short stacking energy: -156.960 Base-Backbone interact. energy: -1.320 local terms energy: -186.192824 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -482.144426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.144426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.144426 (E_RNA) where: Base-Base interactions energy: -297.947 where: short stacking energy: -148.191 Base-Backbone interact. energy: -1.452 local terms energy: -182.745563 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -217.324174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.324174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.324174 (E_RNA) where: Base-Base interactions energy: -79.503 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.440 local terms energy: -137.381709 where: bonds (distance) C4'-P energy: -34.823 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -237.793788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.793788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.793788 (E_RNA) where: Base-Base interactions energy: -98.226 where: short stacking energy: -68.496 Base-Backbone interact. energy: 1.178 local terms energy: -140.746203 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: 7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -819.709928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.709928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.709928 (E_RNA) where: Base-Base interactions energy: -559.627 where: short stacking energy: -235.540 Base-Backbone interact. energy: -1.858 local terms energy: -258.224985 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -822.380072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.380072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.380072 (E_RNA) where: Base-Base interactions energy: -576.120 where: short stacking energy: -241.353 Base-Backbone interact. energy: -1.438 local terms energy: -244.821353 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -35.787 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -778.875507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.875507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.875507 (E_RNA) where: Base-Base interactions energy: -527.985 where: short stacking energy: -236.171 Base-Backbone interact. energy: 0.291 local terms energy: -251.181083 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -51.355 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -39.028 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -721.081035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.081035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.081035 (E_RNA) where: Base-Base interactions energy: -479.158 where: short stacking energy: -226.294 Base-Backbone interact. energy: -2.614 local terms energy: -239.309344 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -38.049 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -676.612178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.612178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.612178 (E_RNA) where: Base-Base interactions energy: -457.595 where: short stacking energy: -204.401 Base-Backbone interact. energy: 0.773 local terms energy: -219.789750 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -54.738 Dist. restrs. and SS energy: 0.000 (S_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: 293 Temperature: 1.150000 Total energy: -652.783218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.783218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.783218 (E_RNA) where: Base-Base interactions energy: -442.838 where: short stacking energy: -192.024 Base-Backbone interact. energy: 0.334 local terms energy: -210.279174 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -53.554 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -504.490872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.490872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.490872 (E_RNA) where: Base-Base interactions energy: -344.285 where: short stacking energy: -140.519 Base-Backbone interact. energy: 2.365 local terms energy: -162.570475 where: bonds (distance) C4'-P energy: -39.272 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -38.192 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -457.468205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.468205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.468205 (E_RNA) where: Base-Base interactions energy: -288.961 where: short stacking energy: -146.614 Base-Backbone interact. energy: 0.404 local terms energy: -168.910760 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -218.492872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.492872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.492872 (E_RNA) where: Base-Base interactions energy: -82.552 where: short stacking energy: -59.089 Base-Backbone interact. energy: 0.121 local terms energy: -136.062443 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -207.348407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348407 (E_RNA) where: Base-Base interactions energy: -73.662 where: short stacking energy: -58.316 Base-Backbone interact. energy: 0.509 local terms energy: -134.195787 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -48.505 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -848.363788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.363788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.363788 (E_RNA) where: Base-Base interactions energy: -589.363 where: short stacking energy: -253.139 Base-Backbone interact. energy: -3.650 local terms energy: -255.350501 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -69.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -799.267629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.267629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.267629 (E_RNA) where: Base-Base interactions energy: -551.472 where: short stacking energy: -233.642 Base-Backbone interact. energy: -3.198 local terms energy: -244.597934 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -38.227 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -42.571 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: 0.000 (S_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: 294 Temperature: 1.000000 Total energy: -756.408660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.408660 (E_RNA) where: Base-Base interactions energy: -516.359 where: short stacking energy: -220.941 Base-Backbone interact. energy: 0.648 local terms energy: -240.698356 where: bonds (distance) C4'-P energy: -50.329 bonds (distance) P-C4' energy: -47.335 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -55.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -735.501625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.501625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.501625 (E_RNA) where: Base-Base interactions energy: -512.918 where: short stacking energy: -230.093 Base-Backbone interact. energy: -0.147 local terms energy: -222.436269 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -59.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -679.844327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.844327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.844327 (E_RNA) where: Base-Base interactions energy: -458.153 where: short stacking energy: -202.644 Base-Backbone interact. energy: -0.403 local terms energy: -221.288504 where: bonds (distance) C4'-P energy: -48.427 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -54.072 Dist. restrs. and SS energy: 0.000 (S_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: 294 Temperature: 1.150000 Total energy: -671.943523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.943523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.943523 (E_RNA) where: Base-Base interactions energy: -457.741 where: short stacking energy: -192.560 Base-Backbone interact. energy: -1.656 local terms energy: -212.546541 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -501.153317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.153317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.153317 (E_RNA) where: Base-Base interactions energy: -315.411 where: short stacking energy: -134.310 Base-Backbone interact. energy: 3.338 local terms energy: -189.079608 where: bonds (distance) C4'-P energy: -47.178 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -448.790284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.790284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.790284 (E_RNA) where: Base-Base interactions energy: -306.122 where: short stacking energy: -135.804 Base-Backbone interact. energy: -0.458 local terms energy: -142.210225 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -16.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -254.722284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.722284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.722284 (E_RNA) where: Base-Base interactions energy: -107.273 where: short stacking energy: -68.101 Base-Backbone interact. energy: -0.604 local terms energy: -146.844697 where: bonds (distance) C4'-P energy: -37.587 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: 2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -203.080029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.080029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.080029 (E_RNA) where: Base-Base interactions energy: -55.782 where: short stacking energy: -49.576 Base-Backbone interact. energy: -0.419 local terms energy: -146.879089 where: bonds (distance) C4'-P energy: -41.329 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -839.194227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.194227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.194227 (E_RNA) where: Base-Base interactions energy: -578.490 where: short stacking energy: -239.752 Base-Backbone interact. energy: -1.713 local terms energy: -258.991483 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -52.369 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -39.287 tors. eta vs tors. theta energy: -65.428 Dist. restrs. and SS energy: 0.000 (S_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: 295 Temperature: 0.950000 Total energy: -780.556991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.556991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.556991 (E_RNA) where: Base-Base interactions energy: -518.889 where: short stacking energy: -238.036 Base-Backbone interact. energy: -1.046 local terms energy: -260.622193 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -67.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -781.331040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.331040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.331040 (E_RNA) where: Base-Base interactions energy: -545.909 where: short stacking energy: -230.902 Base-Backbone interact. energy: -1.550 local terms energy: -233.871696 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -56.224 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -751.748794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.748794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.748794 (E_RNA) where: Base-Base interactions energy: -510.130 where: short stacking energy: -240.262 Base-Backbone interact. energy: -1.322 local terms energy: -240.296546 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -39.105 tors. eta vs tors. theta energy: -59.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -687.843110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.843110 (E_RNA) where: Base-Base interactions energy: -463.497 where: short stacking energy: -198.735 Base-Backbone interact. energy: -0.938 local terms energy: -223.407553 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -55.496 Dist. restrs. and SS energy: 0.000 (S_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: 295 Temperature: 1.150000 Total energy: -659.921980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.921980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.921980 (E_RNA) where: Base-Base interactions energy: -463.731 where: short stacking energy: -191.449 Base-Backbone interact. energy: -0.699 local terms energy: -195.491464 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -53.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -529.151243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151243 (E_RNA) where: Base-Base interactions energy: -329.897 where: short stacking energy: -148.826 Base-Backbone interact. energy: 0.328 local terms energy: -199.582130 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -403.178958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.178958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.178958 (E_RNA) where: Base-Base interactions energy: -232.149 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.116 local terms energy: -170.914241 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -237.379486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.379486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.379486 (E_RNA) where: Base-Base interactions energy: -86.421 where: short stacking energy: -59.930 Base-Backbone interact. energy: -0.700 local terms energy: -150.258405 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -37.528 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: 6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -200.806650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.806650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.806650 (E_RNA) where: Base-Base interactions energy: -83.958 where: short stacking energy: -78.381 Base-Backbone interact. energy: 1.793 local terms energy: -118.642205 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -41.628 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: 6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -836.583621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.583621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.583621 (E_RNA) where: Base-Base interactions energy: -588.699 where: short stacking energy: -253.460 Base-Backbone interact. energy: -1.700 local terms energy: -246.184030 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -54.724 flat angles P-C4'-P energy: -36.351 tors. eta vs tors. theta energy: -63.840 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 0.950000 Total energy: -783.545051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.545051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.545051 (E_RNA) where: Base-Base interactions energy: -538.268 where: short stacking energy: -241.620 Base-Backbone interact. energy: -1.867 local terms energy: -243.409917 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -50.943 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -66.322 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 1.000000 Total energy: -784.300777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.300777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.300777 (E_RNA) where: Base-Base interactions energy: -550.680 where: short stacking energy: -235.308 Base-Backbone interact. energy: -1.562 local terms energy: -232.058929 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -39.962 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -38.667 tors. eta vs tors. theta energy: -57.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -770.464240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.464240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.464240 (E_RNA) where: Base-Base interactions energy: -525.978 where: short stacking energy: -237.652 Base-Backbone interact. energy: -2.584 local terms energy: -241.903083 where: bonds (distance) C4'-P energy: -49.369 bonds (distance) P-C4' energy: -34.754 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -671.731639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.731639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.731639 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -187.333 Base-Backbone interact. energy: 1.470 local terms energy: -228.291475 where: bonds (distance) C4'-P energy: -49.336 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.000 (S_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: 296 Temperature: 1.150000 Total energy: -693.019276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.019276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.019276 (E_RNA) where: Base-Base interactions energy: -455.919 where: short stacking energy: -203.241 Base-Backbone interact. energy: -1.158 local terms energy: -235.942051 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -48.702 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -58.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -535.958052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.958052 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -176.474 Base-Backbone interact. energy: -1.792 local terms energy: -166.564547 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -465.033269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.033269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.033269 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -135.271 Base-Backbone interact. energy: 1.431 local terms energy: -202.915103 where: bonds (distance) C4'-P energy: -45.676 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -41.461 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -218.420804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.420804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.420804 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -65.609 Base-Backbone interact. energy: 0.665 local terms energy: -134.433326 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: 4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -232.519414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519414 (E_RNA) where: Base-Base interactions energy: -86.824 where: short stacking energy: -71.246 Base-Backbone interact. energy: -1.005 local terms energy: -144.690918 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -850.375984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.375984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.375984 (E_RNA) where: Base-Base interactions energy: -580.938 where: short stacking energy: -255.379 Base-Backbone interact. energy: -0.276 local terms energy: -269.162111 where: bonds (distance) C4'-P energy: -50.981 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -41.593 tors. eta vs tors. theta energy: -71.739 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 0.950000 Total energy: -802.764357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.764357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.764357 (E_RNA) where: Base-Base interactions energy: -553.429 where: short stacking energy: -234.441 Base-Backbone interact. energy: -2.401 local terms energy: -246.934120 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -37.906 tors. eta vs tors. theta energy: -60.062 Dist. restrs. and SS energy: 0.000 (S_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: 297 Temperature: 1.000000 Total energy: -785.039037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.039037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.039037 (E_RNA) where: Base-Base interactions energy: -534.174 where: short stacking energy: -246.458 Base-Backbone interact. energy: -1.147 local terms energy: -249.718338 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -57.268 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -746.024558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.024558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.024558 (E_RNA) where: Base-Base interactions energy: -519.371 where: short stacking energy: -216.931 Base-Backbone interact. energy: -1.125 local terms energy: -225.528490 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -53.385 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -54.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -653.227232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.227232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.227232 (E_RNA) where: Base-Base interactions energy: -438.164 where: short stacking energy: -191.309 Base-Backbone interact. energy: -1.622 local terms energy: -213.440880 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -561.422103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.422103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.422103 (E_RNA) where: Base-Base interactions energy: -363.689 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.945 local terms energy: -196.788526 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -666.866029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.866029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.866029 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -198.441 Base-Backbone interact. energy: -1.152 local terms energy: -216.331532 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -493.715720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.715720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715720 (E_RNA) where: Base-Base interactions energy: -320.314 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.632 local terms energy: -172.769812 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -279.317591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.317591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.317591 (E_RNA) where: Base-Base interactions energy: -144.667 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.707 local terms energy: -133.943095 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -213.730400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.730400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.730400 (E_RNA) where: Base-Base interactions energy: -77.856 where: short stacking energy: -67.301 Base-Backbone interact. energy: 0.293 local terms energy: -136.167899 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -827.168779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.168779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.168779 (E_RNA) where: Base-Base interactions energy: -584.117 where: short stacking energy: -243.030 Base-Backbone interact. energy: 1.719 local terms energy: -244.770701 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -45.385 tors. eta vs tors. theta energy: -63.329 Dist. restrs. and SS energy: 0.000 (S_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: 298 Temperature: 0.950000 Total energy: -816.374320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.374320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.374320 (E_RNA) where: Base-Base interactions energy: -567.807 where: short stacking energy: -244.277 Base-Backbone interact. energy: -2.100 local terms energy: -246.466907 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -739.020196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.020196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.020196 (E_RNA) where: Base-Base interactions energy: -492.255 where: short stacking energy: -221.572 Base-Backbone interact. energy: -1.379 local terms energy: -245.385714 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -53.423 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 0.000 (S_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: 298 Temperature: 1.050000 Total energy: -746.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.967786 (E_RNA) where: Base-Base interactions energy: -510.643 where: short stacking energy: -213.510 Base-Backbone interact. energy: -1.589 local terms energy: -234.736750 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -46.582 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -671.141791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.141791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.141791 (E_RNA) where: Base-Base interactions energy: -454.005 where: short stacking energy: -198.427 Base-Backbone interact. energy: -1.041 local terms energy: -216.095489 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -48.308 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -53.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -562.185179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.185179 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -164.640 Base-Backbone interact. energy: -1.075 local terms energy: -202.117924 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -677.378742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.378742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.378742 (E_RNA) where: Base-Base interactions energy: -448.716 where: short stacking energy: -200.658 Base-Backbone interact. energy: -1.443 local terms energy: -227.219260 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -55.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -509.737619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737619 (E_RNA) where: Base-Base interactions energy: -323.253 where: short stacking energy: -155.741 Base-Backbone interact. energy: -0.437 local terms energy: -186.047303 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -39.238 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -254.545114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.545114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.545114 (E_RNA) where: Base-Base interactions energy: -127.798 where: short stacking energy: -65.232 Base-Backbone interact. energy: -1.613 local terms energy: -125.133998 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: 18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -205.321344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.321344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.321344 (E_RNA) where: Base-Base interactions energy: -63.547 where: short stacking energy: -62.641 Base-Backbone interact. energy: -0.212 local terms energy: -141.561949 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -48.233 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: 7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -818.156052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.156052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.156052 (E_RNA) where: Base-Base interactions energy: -580.355 where: short stacking energy: -232.411 Base-Backbone interact. energy: -0.299 local terms energy: -237.501505 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -47.400 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -57.307 Dist. restrs. and SS energy: 0.000 (S_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: 299 Temperature: 0.950000 Total energy: -796.194946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.194946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.194946 (E_RNA) where: Base-Base interactions energy: -549.742 where: short stacking energy: -222.002 Base-Backbone interact. energy: -1.027 local terms energy: -245.426214 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -748.014011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.014011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.014011 (E_RNA) where: Base-Base interactions energy: -515.448 where: short stacking energy: -226.488 Base-Backbone interact. energy: -0.699 local terms energy: -231.867497 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.000 (S_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: 299 Temperature: 1.050000 Total energy: -728.442236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.442236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.442236 (E_RNA) where: Base-Base interactions energy: -498.192 where: short stacking energy: -219.231 Base-Backbone interact. energy: -0.960 local terms energy: -229.290186 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -56.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -651.755765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.755765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.755765 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -183.721 Base-Backbone interact. energy: -0.704 local terms energy: -206.591257 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -687.042193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.042193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.042193 (E_RNA) where: Base-Base interactions energy: -453.796 where: short stacking energy: -192.771 Base-Backbone interact. energy: -1.246 local terms energy: -232.000552 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -60.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -519.004065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004065 (E_RNA) where: Base-Base interactions energy: -327.708 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.291 local terms energy: -191.004987 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -458.884942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.884942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.884942 (E_RNA) where: Base-Base interactions energy: -287.899 where: short stacking energy: -135.488 Base-Backbone interact. energy: -0.535 local terms energy: -170.450853 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -39.796 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -246.260138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.260138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260138 (E_RNA) where: Base-Base interactions energy: -105.367 where: short stacking energy: -56.671 Base-Backbone interact. energy: 0.852 local terms energy: -141.745050 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -50.730 flat angles C4'-P-C4' energy: -37.764 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: 4.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -202.505479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.505479 (E_RNA) where: Base-Base interactions energy: -70.768 where: short stacking energy: -54.369 Base-Backbone interact. energy: -0.561 local terms energy: -131.176734 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -37.045 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -828.877385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.877385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.877385 (E_RNA) where: Base-Base interactions energy: -577.081 where: short stacking energy: -243.430 Base-Backbone interact. energy: -1.212 local terms energy: -250.584714 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 0.950000 Total energy: -795.808701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.808701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.808701 (E_RNA) where: Base-Base interactions energy: -544.558 where: short stacking energy: -225.430 Base-Backbone interact. energy: -2.387 local terms energy: -248.863117 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -50.498 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -35.964 tors. eta vs tors. theta energy: -70.690 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.000000 Total energy: -756.348000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.348000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.348000 (E_RNA) where: Base-Base interactions energy: -512.827 where: short stacking energy: -244.895 Base-Backbone interact. energy: -0.670 local terms energy: -242.850510 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -41.052 tors. eta vs tors. theta energy: -60.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -718.134643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.134643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.134643 (E_RNA) where: Base-Base interactions energy: -484.749 where: short stacking energy: -218.657 Base-Backbone interact. energy: -1.488 local terms energy: -231.897310 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -50.991 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -60.775 Dist. restrs. and SS energy: 0.000 (S_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: 300 Temperature: 1.100000 Total energy: -666.116095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.116095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.116095 (E_RNA) where: Base-Base interactions energy: -451.506 where: short stacking energy: -203.921 Base-Backbone interact. energy: 3.240 local terms energy: -217.849849 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -34.813 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -678.463251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.463251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.463251 (E_RNA) where: Base-Base interactions energy: -475.109 where: short stacking energy: -193.194 Base-Backbone interact. energy: -0.048 local terms energy: -203.306341 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -493.580909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.580909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.580909 (E_RNA) where: Base-Base interactions energy: -300.737 where: short stacking energy: -144.284 Base-Backbone interact. energy: -2.367 local terms energy: -190.477409 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -44.248 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -451.259489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.259489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.259489 (E_RNA) where: Base-Base interactions energy: -290.165 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.592 local terms energy: -160.502496 where: bonds (distance) C4'-P energy: -36.680 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -233.976572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976572 (E_RNA) where: Base-Base interactions energy: -98.023 where: short stacking energy: -61.754 Base-Backbone interact. energy: -2.414 local terms energy: -133.539713 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -220.267667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.267667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.267667 (E_RNA) where: Base-Base interactions energy: -94.600 where: short stacking energy: -75.410 Base-Backbone interact. energy: 1.321 local terms energy: -126.988822 where: bonds (distance) C4'-P energy: -35.267 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: 5.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -825.177437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.177437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.177437 (E_RNA) where: Base-Base interactions energy: -569.363 where: short stacking energy: -227.224 Base-Backbone interact. energy: -0.759 local terms energy: -255.054579 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -56.454 flat angles C4'-P-C4' energy: -56.321 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -58.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -808.197291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.197291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.197291 (E_RNA) where: Base-Base interactions energy: -557.760 where: short stacking energy: -231.501 Base-Backbone interact. energy: -0.813 local terms energy: -249.625009 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -51.329 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -39.664 tors. eta vs tors. theta energy: -65.157 Dist. restrs. and SS energy: 0.000 (S_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: 301 Temperature: 1.000000 Total energy: -748.782695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.782695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.782695 (E_RNA) where: Base-Base interactions energy: -503.668 where: short stacking energy: -237.364 Base-Backbone interact. energy: -1.539 local terms energy: -243.575977 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -67.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -717.204929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.204929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.204929 (E_RNA) where: Base-Base interactions energy: -506.927 where: short stacking energy: -210.949 Base-Backbone interact. energy: 0.359 local terms energy: -210.637118 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -61.114 Dist. restrs. and SS energy: 0.000 (S_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: 301 Temperature: 1.100000 Total energy: -700.714073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.714073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.714073 (E_RNA) where: Base-Base interactions energy: -485.675 where: short stacking energy: -201.585 Base-Backbone interact. energy: -1.614 local terms energy: -213.425314 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -63.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -673.617041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.617041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.617041 (E_RNA) where: Base-Base interactions energy: -451.910 where: short stacking energy: -190.738 Base-Backbone interact. energy: -0.196 local terms energy: -221.510399 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -50.004 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -59.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -500.730509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.730509 (E_RNA) where: Base-Base interactions energy: -311.631 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.511 local terms energy: -188.588702 where: bonds (distance) C4'-P energy: -49.473 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -28.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -447.020502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.020502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.020502 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -115.992 Base-Backbone interact. energy: 0.115 local terms energy: -160.399932 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -224.645791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645791 (E_RNA) where: Base-Base interactions energy: -84.477 where: short stacking energy: -72.236 Base-Backbone interact. energy: -1.010 local terms energy: -139.158536 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -198.986333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.986333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.986333 (E_RNA) where: Base-Base interactions energy: -66.179 where: short stacking energy: -59.080 Base-Backbone interact. energy: 7.017 local terms energy: -139.824275 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: 4.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -811.221984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.221984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.221984 (E_RNA) where: Base-Base interactions energy: -573.159 where: short stacking energy: -235.949 Base-Backbone interact. energy: -2.633 local terms energy: -235.429701 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -59.907 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 0.950000 Total energy: -802.521409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.521409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.521409 (E_RNA) where: Base-Base interactions energy: -568.005 where: short stacking energy: -246.991 Base-Backbone interact. energy: -1.406 local terms energy: -233.109708 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -67.353 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.000000 Total energy: -782.275055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.275055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.275055 (E_RNA) where: Base-Base interactions energy: -535.169 where: short stacking energy: -244.030 Base-Backbone interact. energy: -1.178 local terms energy: -245.928058 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -30.449 tors. eta vs tors. theta energy: -72.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -730.459174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.459174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459174 (E_RNA) where: Base-Base interactions energy: -499.357 where: short stacking energy: -228.265 Base-Backbone interact. energy: -0.561 local terms energy: -230.541489 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -49.499 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -65.199 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.100000 Total energy: -700.881601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.881601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.881601 (E_RNA) where: Base-Base interactions energy: -471.919 where: short stacking energy: -203.915 Base-Backbone interact. energy: -0.616 local terms energy: -228.346620 where: bonds (distance) C4'-P energy: -41.617 bonds (distance) P-C4' energy: -44.006 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -698.138986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.138986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.138986 (E_RNA) where: Base-Base interactions energy: -457.048 where: short stacking energy: -187.674 Base-Backbone interact. energy: -0.859 local terms energy: -240.232338 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: 0.000 (S_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: 302 Temperature: 1.200000 Total energy: -546.835200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.835200 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -161.615 Base-Backbone interact. energy: 2.817 local terms energy: -194.927837 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -41.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -418.740059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.740059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.740059 (E_RNA) where: Base-Base interactions energy: -245.273 where: short stacking energy: -128.837 Base-Backbone interact. energy: -1.629 local terms energy: -171.838565 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -232.141072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141072 (E_RNA) where: Base-Base interactions energy: -91.159 where: short stacking energy: -88.247 Base-Backbone interact. energy: -2.508 local terms energy: -138.473955 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -198.958320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.958320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.958320 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -53.907 Base-Backbone interact. energy: 3.104 local terms energy: -132.662421 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -808.069872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.069872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.069872 (E_RNA) where: Base-Base interactions energy: -553.835 where: short stacking energy: -237.482 Base-Backbone interact. energy: -1.163 local terms energy: -253.071095 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -54.656 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -37.572 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.000 (S_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: 303 Temperature: 0.950000 Total energy: -782.003767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.003767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.003767 (E_RNA) where: Base-Base interactions energy: -534.598 where: short stacking energy: -225.190 Base-Backbone interact. energy: -1.183 local terms energy: -246.222593 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -55.514 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.000 (S_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: 303 Temperature: 1.000000 Total energy: -779.178980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.178980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.178980 (E_RNA) where: Base-Base interactions energy: -558.885 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.098 local terms energy: -220.195863 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -60.085 Dist. restrs. and SS energy: 0.000 (S_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: 303 Temperature: 1.050000 Total energy: -734.556129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.556129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.556129 (E_RNA) where: Base-Base interactions energy: -497.381 where: short stacking energy: -229.522 Base-Backbone interact. energy: -0.027 local terms energy: -237.148112 where: bonds (distance) C4'-P energy: -47.794 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -693.837103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.837103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.837103 (E_RNA) where: Base-Base interactions energy: -470.479 where: short stacking energy: -213.811 Base-Backbone interact. energy: -0.461 local terms energy: -222.896959 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -564.724923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.724923 (E_RNA) where: Base-Base interactions energy: -360.031 where: short stacking energy: -165.597 Base-Backbone interact. energy: -2.934 local terms energy: -201.759340 where: bonds (distance) C4'-P energy: -46.940 bonds (distance) P-C4' energy: -36.812 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -630.993138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.993138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.993138 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -186.449 Base-Backbone interact. energy: -0.154 local terms energy: -206.968802 where: bonds (distance) C4'-P energy: -42.030 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -52.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -405.406119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.406119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.406119 (E_RNA) where: Base-Base interactions energy: -244.967 where: short stacking energy: -125.891 Base-Backbone interact. energy: 2.967 local terms energy: -163.405282 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -225.314960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.314960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.314960 (E_RNA) where: Base-Base interactions energy: -80.960 where: short stacking energy: -80.761 Base-Backbone interact. energy: -1.293 local terms energy: -143.061607 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -197.964752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.964752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.964752 (E_RNA) where: Base-Base interactions energy: -80.218 where: short stacking energy: -54.873 Base-Backbone interact. energy: -0.597 local terms energy: -117.149080 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -819.750995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.750995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.750995 (E_RNA) where: Base-Base interactions energy: -575.874 where: short stacking energy: -233.303 Base-Backbone interact. energy: -0.839 local terms energy: -243.037934 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -38.112 tors. eta vs tors. theta energy: -67.421 Dist. restrs. and SS energy: 0.000 (S_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: 304 Temperature: 0.950000 Total energy: -787.375694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.375694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.375694 (E_RNA) where: Base-Base interactions energy: -546.375 where: short stacking energy: -236.058 Base-Backbone interact. energy: -1.587 local terms energy: -239.413354 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -42.345 flat angles C4'-P-C4' energy: -54.336 flat angles P-C4'-P energy: -39.270 tors. eta vs tors. theta energy: -59.071 Dist. restrs. and SS energy: 0.000 (S_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: 304 Temperature: 1.000000 Total energy: -753.910188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.910188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.910188 (E_RNA) where: Base-Base interactions energy: -529.681 where: short stacking energy: -227.285 Base-Backbone interact. energy: -1.083 local terms energy: -223.146146 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -58.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -756.766303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.766303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.766303 (E_RNA) where: Base-Base interactions energy: -514.876 where: short stacking energy: -214.405 Base-Backbone interact. energy: -1.779 local terms energy: -240.111765 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -67.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -633.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.805954 (E_RNA) where: Base-Base interactions energy: -427.936 where: short stacking energy: -187.117 Base-Backbone interact. energy: -0.735 local terms energy: -205.135271 where: bonds (distance) C4'-P energy: -33.985 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -43.494 flat angles P-C4'-P energy: -27.608 tors. eta vs tors. theta energy: -54.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -591.725647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725647 (E_RNA) where: Base-Base interactions energy: -378.656 where: short stacking energy: -174.360 Base-Backbone interact. energy: -2.235 local terms energy: -210.834176 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -603.312337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.312337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312337 (E_RNA) where: Base-Base interactions energy: -403.843 where: short stacking energy: -175.932 Base-Backbone interact. energy: 1.995 local terms energy: -201.464198 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -41.319 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -457.271180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.271180 (E_RNA) where: Base-Base interactions energy: -273.984 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.332 local terms energy: -182.955422 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -32.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -239.675688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.675688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.675688 (E_RNA) where: Base-Base interactions energy: -86.369 where: short stacking energy: -64.900 Base-Backbone interact. energy: 0.555 local terms energy: -153.862202 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.216 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -204.697091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697091 (E_RNA) where: Base-Base interactions energy: -74.419 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.285 local terms energy: -129.993029 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -46.235 flat angles C4'-P-C4' energy: -38.514 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: 11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -805.272789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.272789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.272789 (E_RNA) where: Base-Base interactions energy: -542.982 where: short stacking energy: -217.641 Base-Backbone interact. energy: -0.243 local terms energy: -262.047529 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -57.761 flat angles P-C4'-P energy: -45.024 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -757.335868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.335868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.335868 (E_RNA) where: Base-Base interactions energy: -522.351 where: short stacking energy: -229.773 Base-Backbone interact. energy: 0.080 local terms energy: -235.064752 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -60.289 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 1.000000 Total energy: -765.944863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.944863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.944863 (E_RNA) where: Base-Base interactions energy: -510.328 where: short stacking energy: -225.857 Base-Backbone interact. energy: -0.401 local terms energy: -255.216080 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -56.962 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -71.723 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 1.050000 Total energy: -718.880139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.880139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.880139 (E_RNA) where: Base-Base interactions energy: -482.539 where: short stacking energy: -208.596 Base-Backbone interact. energy: 0.082 local terms energy: -236.422425 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -674.166813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.166813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.166813 (E_RNA) where: Base-Base interactions energy: -472.736 where: short stacking energy: -193.314 Base-Backbone interact. energy: 0.312 local terms energy: -201.742716 where: bonds (distance) C4'-P energy: -50.557 bonds (distance) P-C4' energy: -37.227 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -613.416673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416673 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -184.826 Base-Backbone interact. energy: -1.458 local terms energy: -208.133081 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_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: 305 Temperature: 1.200000 Total energy: -591.382616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.382616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.382616 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -183.287 Base-Backbone interact. energy: -1.851 local terms energy: -180.386137 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -458.812659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.812659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.812659 (E_RNA) where: Base-Base interactions energy: -285.658 where: short stacking energy: -114.997 Base-Backbone interact. energy: -1.183 local terms energy: -171.971196 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -40.928 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -20.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -224.666536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666536 (E_RNA) where: Base-Base interactions energy: -94.370 where: short stacking energy: -65.729 Base-Backbone interact. energy: -2.267 local terms energy: -128.029096 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: 1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -229.741441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.741441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.741441 (E_RNA) where: Base-Base interactions energy: -78.801 where: short stacking energy: -70.859 Base-Backbone interact. energy: 1.651 local terms energy: -152.591784 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: 5.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -822.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.847036 (E_RNA) where: Base-Base interactions energy: -566.245 where: short stacking energy: -245.913 Base-Backbone interact. energy: -1.354 local terms energy: -255.247832 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -57.509 flat angles P-C4'-P energy: -41.046 tors. eta vs tors. theta energy: -64.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -757.679424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.679424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.679424 (E_RNA) where: Base-Base interactions energy: -512.185 where: short stacking energy: -227.598 Base-Backbone interact. energy: -0.715 local terms energy: -244.779753 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -41.871 tors. eta vs tors. theta energy: -61.878 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.000000 Total energy: -755.975999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.975999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.975999 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -198.490 Base-Backbone interact. energy: -1.629 local terms energy: -245.273759 where: bonds (distance) C4'-P energy: -49.494 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -56.438 flat angles P-C4'-P energy: -36.599 tors. eta vs tors. theta energy: -60.619 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.050000 Total energy: -739.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.875068 (E_RNA) where: Base-Base interactions energy: -497.989 where: short stacking energy: -228.889 Base-Backbone interact. energy: 1.453 local terms energy: -243.338935 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -49.246 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -64.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -687.386936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.386936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.386936 (E_RNA) where: Base-Base interactions energy: -473.191 where: short stacking energy: -207.986 Base-Backbone interact. energy: 4.880 local terms energy: -219.075176 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -626.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.481959 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -200.965 Base-Backbone interact. energy: 0.120 local terms energy: -223.769801 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -63.129 Dist. restrs. and SS energy: 0.000 (S_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: 306 Temperature: 1.200000 Total energy: -548.459600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.459600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.459600 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -154.484 Base-Backbone interact. energy: 2.668 local terms energy: -182.039075 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -36.222 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -30.093 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -479.051456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.051456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.051456 (E_RNA) where: Base-Base interactions energy: -295.061 where: short stacking energy: -134.904 Base-Backbone interact. energy: -1.802 local terms energy: -182.188434 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -292.068270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.068270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.068270 (E_RNA) where: Base-Base interactions energy: -126.130 where: short stacking energy: -98.979 Base-Backbone interact. energy: -0.612 local terms energy: -165.325623 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -31.111 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -231.009169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.009169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.009169 (E_RNA) where: Base-Base interactions energy: -97.197 where: short stacking energy: -83.287 Base-Backbone interact. energy: 0.156 local terms energy: -133.967818 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -831.876951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.876951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.876951 (E_RNA) where: Base-Base interactions energy: -580.854 where: short stacking energy: -255.915 Base-Backbone interact. energy: -1.853 local terms energy: -249.170241 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -53.428 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -68.539 Dist. restrs. and SS energy: 0.000 (S_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: 307 Temperature: 0.950000 Total energy: -802.669359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.669359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.669359 (E_RNA) where: Base-Base interactions energy: -556.026 where: short stacking energy: -227.474 Base-Backbone interact. energy: -0.329 local terms energy: -246.313812 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -57.779 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -764.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.673223 (E_RNA) where: Base-Base interactions energy: -516.707 where: short stacking energy: -224.568 Base-Backbone interact. energy: -1.217 local terms energy: -246.749760 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -52.398 flat angles P-C4'-P energy: -31.245 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.000 (S_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: 307 Temperature: 1.050000 Total energy: -749.728090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.728090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.728090 (E_RNA) where: Base-Base interactions energy: -524.943 where: short stacking energy: -238.889 Base-Backbone interact. energy: -0.579 local terms energy: -224.206766 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -37.143 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -29.008 tors. eta vs tors. theta energy: -69.896 Dist. restrs. and SS energy: 0.000 (S_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: 307 Temperature: 1.100000 Total energy: -712.114943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.114943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.114943 (E_RNA) where: Base-Base interactions energy: -498.038 where: short stacking energy: -220.598 Base-Backbone interact. energy: -1.284 local terms energy: -212.792923 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -663.596283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.596283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.596283 (E_RNA) where: Base-Base interactions energy: -455.125 where: short stacking energy: -206.523 Base-Backbone interact. energy: -0.615 local terms energy: -207.856223 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -29.177 tors. eta vs tors. theta energy: -57.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -534.803632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.803632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.803632 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -155.654 Base-Backbone interact. energy: -1.640 local terms energy: -170.846261 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -36.054 flat angles C4'-P-C4' energy: -38.445 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -455.469407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.469407 (E_RNA) where: Base-Base interactions energy: -282.782 where: short stacking energy: -141.038 Base-Backbone interact. energy: -0.625 local terms energy: -172.062945 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -23.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -290.466694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.466694 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -93.293 Base-Backbone interact. energy: -1.290 local terms energy: -150.425331 where: bonds (distance) C4'-P energy: -40.705 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -215.882074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.882074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.882074 (E_RNA) where: Base-Base interactions energy: -81.092 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.658 local terms energy: -134.131861 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -35.676 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -807.873585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.873585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.873585 (E_RNA) where: Base-Base interactions energy: -560.525 where: short stacking energy: -246.267 Base-Backbone interact. energy: -1.288 local terms energy: -246.060353 where: bonds (distance) C4'-P energy: -49.593 bonds (distance) P-C4' energy: -39.644 flat angles C4'-P-C4' energy: -56.581 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -809.234313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.234313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.234313 (E_RNA) where: Base-Base interactions energy: -569.424 where: short stacking energy: -229.359 Base-Backbone interact. energy: -1.214 local terms energy: -238.595916 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -40.282 tors. eta vs tors. theta energy: -60.688 Dist. restrs. and SS energy: 0.000 (S_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: 308 Temperature: 1.000000 Total energy: -783.652767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.652767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.652767 (E_RNA) where: Base-Base interactions energy: -530.900 where: short stacking energy: -240.633 Base-Backbone interact. energy: -1.689 local terms energy: -251.064669 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -54.068 flat angles P-C4'-P energy: -41.764 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 0.000 (S_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: 308 Temperature: 1.050000 Total energy: -748.069479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.069479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.069479 (E_RNA) where: Base-Base interactions energy: -505.314 where: short stacking energy: -233.444 Base-Backbone interact. energy: -0.838 local terms energy: -241.917301 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -37.916 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -724.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.792291 (E_RNA) where: Base-Base interactions energy: -488.462 where: short stacking energy: -216.320 Base-Backbone interact. energy: -1.806 local terms energy: -234.525059 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -54.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -657.808443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.808443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.808443 (E_RNA) where: Base-Base interactions energy: -439.326 where: short stacking energy: -197.957 Base-Backbone interact. energy: -0.091 local terms energy: -218.392049 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -45.826 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.000 (S_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: 308 Temperature: 1.200000 Total energy: -546.603701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.603701 (E_RNA) where: Base-Base interactions energy: -357.668 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.337 local terms energy: -188.598658 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -463.585693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.585693 (E_RNA) where: Base-Base interactions energy: -287.565 where: short stacking energy: -151.613 Base-Backbone interact. energy: -0.728 local terms energy: -175.291991 where: bonds (distance) C4'-P energy: -38.321 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -29.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -326.614481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.614481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.614481 (E_RNA) where: Base-Base interactions energy: -165.513 where: short stacking energy: -103.837 Base-Backbone interact. energy: -0.574 local terms energy: -160.526889 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -38.136 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -206.057002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.057002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057002 (E_RNA) where: Base-Base interactions energy: -81.900 where: short stacking energy: -73.834 Base-Backbone interact. energy: 3.653 local terms energy: -127.809506 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: 4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -810.718414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.718414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.718414 (E_RNA) where: Base-Base interactions energy: -550.087 where: short stacking energy: -232.359 Base-Backbone interact. energy: -1.630 local terms energy: -259.001205 where: bonds (distance) C4'-P energy: -48.866 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -788.544986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.544986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.544986 (E_RNA) where: Base-Base interactions energy: -534.623 where: short stacking energy: -234.025 Base-Backbone interact. energy: 0.771 local terms energy: -254.693360 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -791.256913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.256913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.256913 (E_RNA) where: Base-Base interactions energy: -552.179 where: short stacking energy: -246.713 Base-Backbone interact. energy: -2.366 local terms energy: -236.711220 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -39.686 flat angles C4'-P-C4' energy: -60.290 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -59.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -757.500730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.500730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.500730 (E_RNA) where: Base-Base interactions energy: -514.399 where: short stacking energy: -218.218 Base-Backbone interact. energy: -2.964 local terms energy: -240.137500 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -36.961 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.000 (S_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: 309 Temperature: 1.100000 Total energy: -732.105757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.105757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.105757 (E_RNA) where: Base-Base interactions energy: -500.187 where: short stacking energy: -221.096 Base-Backbone interact. energy: -1.148 local terms energy: -230.770545 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -662.369254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.369254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.369254 (E_RNA) where: Base-Base interactions energy: -440.670 where: short stacking energy: -202.028 Base-Backbone interact. energy: -0.567 local terms energy: -221.132778 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -519.401463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401463 (E_RNA) where: Base-Base interactions energy: -328.230 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.568 local terms energy: -190.603549 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -441.820291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.820291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.820291 (E_RNA) where: Base-Base interactions energy: -265.263 where: short stacking energy: -136.954 Base-Backbone interact. energy: 0.702 local terms energy: -177.258637 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -26.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -295.844894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.844894 (E_RNA) where: Base-Base interactions energy: -158.872 where: short stacking energy: -94.306 Base-Backbone interact. energy: -1.109 local terms energy: -135.863453 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -40.928 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -246.966807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.966807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.966807 (E_RNA) where: Base-Base interactions energy: -113.670 where: short stacking energy: -58.058 Base-Backbone interact. energy: -1.644 local terms energy: -131.653127 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: 3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -824.076609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.076609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.076609 (E_RNA) where: Base-Base interactions energy: -574.730 where: short stacking energy: -230.228 Base-Backbone interact. energy: -1.004 local terms energy: -248.342878 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -31.278 tors. eta vs tors. theta energy: -63.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -791.690106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.690106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.690106 (E_RNA) where: Base-Base interactions energy: -528.846 where: short stacking energy: -239.606 Base-Backbone interact. energy: 0.243 local terms energy: -263.087158 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -51.944 flat angles C4'-P-C4' energy: -56.499 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -67.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -782.245750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.245750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.245750 (E_RNA) where: Base-Base interactions energy: -527.518 where: short stacking energy: -210.152 Base-Backbone interact. energy: -0.361 local terms energy: -254.366869 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -38.204 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -685.378830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.378830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.378830 (E_RNA) where: Base-Base interactions energy: -462.439 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.485 local terms energy: -222.454974 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -55.395 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.100000 Total energy: -710.282801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.282801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.282801 (E_RNA) where: Base-Base interactions energy: -482.481 where: short stacking energy: -214.479 Base-Backbone interact. energy: -1.758 local terms energy: -226.043826 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -663.564929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.564929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.564929 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -177.622 Base-Backbone interact. energy: -0.316 local terms energy: -238.488605 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -38.966 tors. eta vs tors. theta energy: -54.182 Dist. restrs. and SS energy: 0.000 (S_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: 310 Temperature: 1.200000 Total energy: -545.837087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.837087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.837087 (E_RNA) where: Base-Base interactions energy: -364.866 where: short stacking energy: -177.153 Base-Backbone interact. energy: 0.468 local terms energy: -181.438960 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -37.019 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -434.236805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.236805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.236805 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -119.454 Base-Backbone interact. energy: -1.391 local terms energy: -166.673430 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -40.220 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -274.331403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.331403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.331403 (E_RNA) where: Base-Base interactions energy: -146.813 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.802 local terms energy: -126.716537 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -221.611113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.611113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.611113 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -56.642 Base-Backbone interact. energy: 5.517 local terms energy: -146.989708 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -830.487113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.487113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.487113 (E_RNA) where: Base-Base interactions energy: -578.202 where: short stacking energy: -226.279 Base-Backbone interact. energy: 0.636 local terms energy: -252.920866 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -51.732 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -812.935497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.935497 (E_RNA) where: Base-Base interactions energy: -570.278 where: short stacking energy: -218.999 Base-Backbone interact. energy: 3.669 local terms energy: -246.326674 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -57.747 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 0.000 (S_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: 311 Temperature: 1.000000 Total energy: -769.478872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.478872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.478872 (E_RNA) where: Base-Base interactions energy: -530.238 where: short stacking energy: -238.570 Base-Backbone interact. energy: -0.291 local terms energy: -238.949892 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -42.018 tors. eta vs tors. theta energy: -71.965 Dist. restrs. and SS energy: 0.000 (S_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: 311 Temperature: 1.050000 Total energy: -730.921865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.921865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.921865 (E_RNA) where: Base-Base interactions energy: -510.016 where: short stacking energy: -216.511 Base-Backbone interact. energy: -1.242 local terms energy: -219.663004 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -36.134 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -38.502 tors. eta vs tors. theta energy: -56.169 Dist. restrs. and SS energy: 0.000 (S_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: 311 Temperature: 1.100000 Total energy: -679.059649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.059649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.059649 (E_RNA) where: Base-Base interactions energy: -455.103 where: short stacking energy: -197.279 Base-Backbone interact. energy: -4.361 local terms energy: -219.595210 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -671.823099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.823099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.823099 (E_RNA) where: Base-Base interactions energy: -468.819 where: short stacking energy: -197.814 Base-Backbone interact. energy: 0.547 local terms energy: -203.551640 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -55.495 Dist. restrs. and SS energy: 0.000 (S_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: 311 Temperature: 1.200000 Total energy: -555.483811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483811 (E_RNA) where: Base-Base interactions energy: -364.312 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.411 local terms energy: -190.760952 where: bonds (distance) C4'-P energy: -39.124 bonds (distance) P-C4' energy: -48.781 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -421.585926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.585926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585926 (E_RNA) where: Base-Base interactions energy: -244.899 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.548 local terms energy: -176.139014 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -288.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258334 (E_RNA) where: Base-Base interactions energy: -152.749 where: short stacking energy: -84.591 Base-Backbone interact. energy: -1.132 local terms energy: -134.376745 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -209.915606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.915606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.915606 (E_RNA) where: Base-Base interactions energy: -83.487 where: short stacking energy: -54.529 Base-Backbone interact. energy: 5.614 local terms energy: -132.042638 where: bonds (distance) C4'-P energy: -38.520 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: 6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -847.622970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.622970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.622970 (E_RNA) where: Base-Base interactions energy: -598.378 where: short stacking energy: -237.127 Base-Backbone interact. energy: -1.354 local terms energy: -247.890098 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -54.536 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -68.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -839.096087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.096087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.096087 (E_RNA) where: Base-Base interactions energy: -572.576 where: short stacking energy: -235.359 Base-Backbone interact. energy: -2.818 local terms energy: -263.702573 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -45.221 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 1.000000 Total energy: -779.733818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.733818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.733818 (E_RNA) where: Base-Base interactions energy: -539.784 where: short stacking energy: -246.425 Base-Backbone interact. energy: -3.028 local terms energy: -236.921833 where: bonds (distance) C4'-P energy: -49.292 bonds (distance) P-C4' energy: -52.713 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -61.072 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 1.050000 Total energy: -727.948705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.948705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.948705 (E_RNA) where: Base-Base interactions energy: -494.265 where: short stacking energy: -195.728 Base-Backbone interact. energy: 0.886 local terms energy: -234.570276 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -54.766 flat angles P-C4'-P energy: -38.311 tors. eta vs tors. theta energy: -53.316 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 1.100000 Total energy: -680.188760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.188760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.188760 (E_RNA) where: Base-Base interactions energy: -459.515 where: short stacking energy: -200.377 Base-Backbone interact. energy: -1.759 local terms energy: -218.915013 where: bonds (distance) C4'-P energy: -45.867 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -46.446 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -661.549075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.549075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.549075 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -182.917 Base-Backbone interact. energy: 0.168 local terms energy: -222.708686 where: bonds (distance) C4'-P energy: -43.606 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -47.562 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.000 (S_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: 312 Temperature: 1.200000 Total energy: -582.609954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.609954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609954 (E_RNA) where: Base-Base interactions energy: -391.028 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.236 local terms energy: -191.345853 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -494.179444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.179444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.179444 (E_RNA) where: Base-Base interactions energy: -314.800 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.370 local terms energy: -179.009823 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -326.855279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.855279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.855279 (E_RNA) where: Base-Base interactions energy: -181.480 where: short stacking energy: -93.422 Base-Backbone interact. energy: 4.257 local terms energy: -149.632415 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -223.572662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.572662 (E_RNA) where: Base-Base interactions energy: -94.355 where: short stacking energy: -56.330 Base-Backbone interact. energy: 1.895 local terms energy: -131.112979 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -36.065 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: 6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -825.260129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.260129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.260129 (E_RNA) where: Base-Base interactions energy: -577.438 where: short stacking energy: -225.259 Base-Backbone interact. energy: -2.808 local terms energy: -245.014103 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -61.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -836.197919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.197919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.197919 (E_RNA) where: Base-Base interactions energy: -580.307 where: short stacking energy: -231.993 Base-Backbone interact. energy: -2.214 local terms energy: -253.677489 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 0.000 (S_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: 313 Temperature: 1.000000 Total energy: -758.750077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.750077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.750077 (E_RNA) where: Base-Base interactions energy: -519.446 where: short stacking energy: -226.237 Base-Backbone interact. energy: -1.696 local terms energy: -237.608189 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -37.728 tors. eta vs tors. theta energy: -62.982 Dist. restrs. and SS energy: 0.000 (S_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: 313 Temperature: 1.050000 Total energy: -701.448714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.448714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.448714 (E_RNA) where: Base-Base interactions energy: -468.642 where: short stacking energy: -198.510 Base-Backbone interact. energy: -0.361 local terms energy: -232.445928 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 0.000 (S_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: 313 Temperature: 1.100000 Total energy: -653.563720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.563720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.563720 (E_RNA) where: Base-Base interactions energy: -453.261 where: short stacking energy: -204.194 Base-Backbone interact. energy: -0.670 local terms energy: -199.633090 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -674.999906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.999906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.999906 (E_RNA) where: Base-Base interactions energy: -445.834 where: short stacking energy: -190.857 Base-Backbone interact. energy: -0.246 local terms energy: -228.919647 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: 0.000 (S_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: -573.947055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.947055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.947055 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -184.584 Base-Backbone interact. energy: 0.002 local terms energy: -186.616880 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -546.597622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597622 (E_RNA) where: Base-Base interactions energy: -358.503 where: short stacking energy: -163.022 Base-Backbone interact. energy: -1.159 local terms energy: -186.935194 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -325.791557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.791557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.791557 (E_RNA) where: Base-Base interactions energy: -179.306 where: short stacking energy: -115.939 Base-Backbone interact. energy: -0.557 local terms energy: -145.928818 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -37.403 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -222.414099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.414099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.414099 (E_RNA) where: Base-Base interactions energy: -95.447 where: short stacking energy: -52.581 Base-Backbone interact. energy: 0.896 local terms energy: -127.863363 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: 16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -842.862872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.862872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.862872 (E_RNA) where: Base-Base interactions energy: -589.991 where: short stacking energy: -245.272 Base-Backbone interact. energy: -1.519 local terms energy: -251.353328 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -53.010 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -64.864 Dist. restrs. and SS energy: 0.000 (S_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: 314 Temperature: 0.950000 Total energy: -825.446013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.446013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.446013 (E_RNA) where: Base-Base interactions energy: -569.194 where: short stacking energy: -225.647 Base-Backbone interact. energy: 0.187 local terms energy: -256.438710 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -53.930 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -59.735 Dist. restrs. and SS energy: 0.000 (S_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: 314 Temperature: 1.000000 Total energy: -762.514671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.514671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.514671 (E_RNA) where: Base-Base interactions energy: -522.842 where: short stacking energy: -225.643 Base-Backbone interact. energy: -1.015 local terms energy: -238.657602 where: bonds (distance) C4'-P energy: -50.939 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -39.787 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 0.000 (S_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: 314 Temperature: 1.050000 Total energy: -705.965109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.965109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.965109 (E_RNA) where: Base-Base interactions energy: -472.637 where: short stacking energy: -204.096 Base-Backbone interact. energy: -0.299 local terms energy: -233.029535 where: bonds (distance) C4'-P energy: -45.092 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -703.884173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.884173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.884173 (E_RNA) where: Base-Base interactions energy: -475.861 where: short stacking energy: -203.397 Base-Backbone interact. energy: -0.163 local terms energy: -227.860561 where: bonds (distance) C4'-P energy: -56.320 bonds (distance) P-C4' energy: -44.548 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -654.599244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.599244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.599244 (E_RNA) where: Base-Base interactions energy: -438.836 where: short stacking energy: -201.714 Base-Backbone interact. energy: -1.359 local terms energy: -214.404890 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.000 (S_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: -560.929669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.929669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929669 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -162.756 Base-Backbone interact. energy: 2.710 local terms energy: -199.354272 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -49.989 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -483.286667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.286667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.286667 (E_RNA) where: Base-Base interactions energy: -310.448 where: short stacking energy: -147.682 Base-Backbone interact. energy: 2.489 local terms energy: -175.327353 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -292.926579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.926579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.926579 (E_RNA) where: Base-Base interactions energy: -160.450 where: short stacking energy: -95.899 Base-Backbone interact. energy: -0.540 local terms energy: -131.937109 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -204.875837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.875837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.875837 (E_RNA) where: Base-Base interactions energy: -74.183 where: short stacking energy: -62.682 Base-Backbone interact. energy: -1.166 local terms energy: -129.526857 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: 7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -835.447472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.447472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.447472 (E_RNA) where: Base-Base interactions energy: -580.260 where: short stacking energy: -242.302 Base-Backbone interact. energy: -1.791 local terms energy: -253.396154 where: bonds (distance) C4'-P energy: -51.134 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -52.237 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -797.172880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.172880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.172880 (E_RNA) where: Base-Base interactions energy: -543.432 where: short stacking energy: -231.190 Base-Backbone interact. energy: -2.069 local terms energy: -251.672607 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -56.795 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 0.000 (S_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: 315 Temperature: 1.000000 Total energy: -803.892087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.892087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.892087 (E_RNA) where: Base-Base interactions energy: -571.008 where: short stacking energy: -222.680 Base-Backbone interact. energy: -3.255 local terms energy: -229.629509 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -716.952010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.952010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.952010 (E_RNA) where: Base-Base interactions energy: -481.627 where: short stacking energy: -208.524 Base-Backbone interact. energy: 3.446 local terms energy: -238.770190 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -50.676 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -61.278 Dist. restrs. and SS energy: 0.000 (S_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: 315 Temperature: 1.100000 Total energy: -684.078792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.078792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.078792 (E_RNA) where: Base-Base interactions energy: -479.285 where: short stacking energy: -204.120 Base-Backbone interact. energy: -5.192 local terms energy: -199.601166 where: bonds (distance) C4'-P energy: -40.483 bonds (distance) P-C4' energy: -38.829 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -680.031624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.031624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.031624 (E_RNA) where: Base-Base interactions energy: -448.725 where: short stacking energy: -214.240 Base-Backbone interact. energy: 3.398 local terms energy: -234.704185 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -60.677 Dist. restrs. and SS energy: 0.000 (S_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: -539.283038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.283038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.283038 (E_RNA) where: Base-Base interactions energy: -353.715 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.978 local terms energy: -184.589379 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -30.021 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -495.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.445720 (E_RNA) where: Base-Base interactions energy: -322.246 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.894 local terms energy: -172.305354 where: bonds (distance) C4'-P energy: -35.363 bonds (distance) P-C4' energy: -50.828 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -304.214517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.214517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.214517 (E_RNA) where: Base-Base interactions energy: -177.194 where: short stacking energy: -88.099 Base-Backbone interact. energy: 0.783 local terms energy: -127.804097 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -202.762013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.762013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.762013 (E_RNA) where: Base-Base interactions energy: -67.097 where: short stacking energy: -45.232 Base-Backbone interact. energy: 1.516 local terms energy: -137.180828 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: 11.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -834.664189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.664189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.664189 (E_RNA) where: Base-Base interactions energy: -580.977 where: short stacking energy: -231.267 Base-Backbone interact. energy: -3.476 local terms energy: -250.211008 where: bonds (distance) C4'-P energy: -38.385 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -781.875700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.875700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.875700 (E_RNA) where: Base-Base interactions energy: -538.144 where: short stacking energy: -250.928 Base-Backbone interact. energy: -0.998 local terms energy: -242.733720 where: bonds (distance) C4'-P energy: -33.158 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 0.000 (S_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: 316 Temperature: 1.000000 Total energy: -767.611390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.611390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.611390 (E_RNA) where: Base-Base interactions energy: -519.393 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.322 local terms energy: -246.895657 where: bonds (distance) C4'-P energy: -47.311 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -63.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -718.903952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.903952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.903952 (E_RNA) where: Base-Base interactions energy: -492.210 where: short stacking energy: -210.470 Base-Backbone interact. energy: -0.311 local terms energy: -226.383738 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -36.325 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_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: 316 Temperature: 1.100000 Total energy: -677.506790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.506790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.506790 (E_RNA) where: Base-Base interactions energy: -473.936 where: short stacking energy: -196.428 Base-Backbone interact. energy: -2.258 local terms energy: -201.312990 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -52.270 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -673.824769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.824769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.824769 (E_RNA) where: Base-Base interactions energy: -448.220 where: short stacking energy: -217.002 Base-Backbone interact. energy: -0.211 local terms energy: -225.392936 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -60.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -503.595789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.595789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.595789 (E_RNA) where: Base-Base interactions energy: -315.403 where: short stacking energy: -157.546 Base-Backbone interact. energy: -1.406 local terms energy: -186.787243 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -46.049 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -523.413809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413809 (E_RNA) where: Base-Base interactions energy: -345.399 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.806 local terms energy: -177.208821 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -302.377805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.377805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.377805 (E_RNA) where: Base-Base interactions energy: -168.601 where: short stacking energy: -90.154 Base-Backbone interact. energy: 1.946 local terms energy: -135.722268 where: bonds (distance) C4'-P energy: -36.091 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -202.245263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.245263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.245263 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -51.665 Base-Backbone interact. energy: 3.980 local terms energy: -139.577843 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: 2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -831.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.044981 (E_RNA) where: Base-Base interactions energy: -570.864 where: short stacking energy: -249.059 Base-Backbone interact. energy: -2.943 local terms energy: -257.237843 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -39.800 tors. eta vs tors. theta energy: -68.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -780.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.723501 (E_RNA) where: Base-Base interactions energy: -526.200 where: short stacking energy: -245.990 Base-Backbone interact. energy: -0.146 local terms energy: -254.377853 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -43.188 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -73.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -760.258114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.258114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.258114 (E_RNA) where: Base-Base interactions energy: -521.309 where: short stacking energy: -215.450 Base-Backbone interact. energy: -2.815 local terms energy: -236.133971 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -60.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -731.169501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.169501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.169501 (E_RNA) where: Base-Base interactions energy: -484.161 where: short stacking energy: -205.980 Base-Backbone interact. energy: 1.060 local terms energy: -248.068662 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -57.146 Dist. restrs. and SS energy: 0.000 (S_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: 317 Temperature: 1.100000 Total energy: -695.801730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.801730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.801730 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -204.004 Base-Backbone interact. energy: -1.813 local terms energy: -227.237955 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -683.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.285691 (E_RNA) where: Base-Base interactions energy: -471.860 where: short stacking energy: -198.286 Base-Backbone interact. energy: -1.031 local terms energy: -210.394767 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -512.446443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.446443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446443 (E_RNA) where: Base-Base interactions energy: -315.043 where: short stacking energy: -146.953 Base-Backbone interact. energy: 0.108 local terms energy: -197.511769 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -489.125224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.125224 (E_RNA) where: Base-Base interactions energy: -312.093 where: short stacking energy: -144.759 Base-Backbone interact. energy: 1.593 local terms energy: -178.625379 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -317.932236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.932236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.932236 (E_RNA) where: Base-Base interactions energy: -177.628 where: short stacking energy: -99.375 Base-Backbone interact. energy: 0.250 local terms energy: -140.554729 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -210.142782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142782 (E_RNA) where: Base-Base interactions energy: -80.284 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.654 local terms energy: -129.205302 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -38.690 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -0.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -851.357746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.357746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.357746 (E_RNA) where: Base-Base interactions energy: -590.874 where: short stacking energy: -246.854 Base-Backbone interact. energy: 0.827 local terms energy: -261.311505 where: bonds (distance) C4'-P energy: -55.817 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -44.513 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -801.982126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.982126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.982126 (E_RNA) where: Base-Base interactions energy: -543.266 where: short stacking energy: -249.864 Base-Backbone interact. energy: -0.183 local terms energy: -258.533213 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -58.280 flat angles P-C4'-P energy: -37.463 tors. eta vs tors. theta energy: -75.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -764.286924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.286924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.286924 (E_RNA) where: Base-Base interactions energy: -529.767 where: short stacking energy: -204.501 Base-Backbone interact. energy: -1.822 local terms energy: -232.698887 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -48.345 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -62.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -716.952230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.952230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.952230 (E_RNA) where: Base-Base interactions energy: -479.596 where: short stacking energy: -205.945 Base-Backbone interact. energy: -0.233 local terms energy: -237.123529 where: bonds (distance) C4'-P energy: -36.533 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.000 (S_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: 318 Temperature: 1.100000 Total energy: -681.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.130486 (E_RNA) where: Base-Base interactions energy: -470.301 where: short stacking energy: -201.929 Base-Backbone interact. energy: -1.148 local terms energy: -209.681857 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -40.792 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -662.977075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.977075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.977075 (E_RNA) where: Base-Base interactions energy: -465.291 where: short stacking energy: -206.520 Base-Backbone interact. energy: -0.643 local terms energy: -197.042250 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -45.189 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -537.434698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.434698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.434698 (E_RNA) where: Base-Base interactions energy: -341.604 where: short stacking energy: -165.559 Base-Backbone interact. energy: 2.059 local terms energy: -197.889185 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -48.200 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -456.296390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.296390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.296390 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -137.845 Base-Backbone interact. energy: 1.118 local terms energy: -175.533332 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -22.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -280.441313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.441313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.441313 (E_RNA) where: Base-Base interactions energy: -149.831 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.133 local terms energy: -130.476785 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -242.518055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.518055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.518055 (E_RNA) where: Base-Base interactions energy: -112.633 where: short stacking energy: -84.102 Base-Backbone interact. energy: -1.328 local terms energy: -128.557763 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -0.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -841.121700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.121700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.121700 (E_RNA) where: Base-Base interactions energy: -589.055 where: short stacking energy: -247.534 Base-Backbone interact. energy: -1.637 local terms energy: -250.428995 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -57.710 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -69.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -786.827915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.827915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.827915 (E_RNA) where: Base-Base interactions energy: -531.766 where: short stacking energy: -217.671 Base-Backbone interact. energy: -0.708 local terms energy: -254.354695 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -781.757313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.757313 (E_RNA) where: Base-Base interactions energy: -530.488 where: short stacking energy: -250.183 Base-Backbone interact. energy: 2.003 local terms energy: -253.272568 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -50.526 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 0.000 (S_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: 319 Temperature: 1.050000 Total energy: -723.870210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.870210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.870210 (E_RNA) where: Base-Base interactions energy: -482.449 where: short stacking energy: -215.318 Base-Backbone interact. energy: 1.728 local terms energy: -243.149123 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -33.048 tors. eta vs tors. theta energy: -60.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -677.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.861189 (E_RNA) where: Base-Base interactions energy: -474.451 where: short stacking energy: -205.215 Base-Backbone interact. energy: -0.145 local terms energy: -203.265562 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -40.725 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -657.214428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.214428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.214428 (E_RNA) where: Base-Base interactions energy: -446.679 where: short stacking energy: -209.557 Base-Backbone interact. energy: -0.378 local terms energy: -210.156673 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -52.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -552.692597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.692597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.692597 (E_RNA) where: Base-Base interactions energy: -363.952 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.464 local terms energy: -188.276350 where: bonds (distance) C4'-P energy: -42.174 bonds (distance) P-C4' energy: -50.412 flat angles C4'-P-C4' energy: -43.256 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -487.681784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.681784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681784 (E_RNA) where: Base-Base interactions energy: -304.427 where: short stacking energy: -141.489 Base-Backbone interact. energy: -0.142 local terms energy: -183.112761 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -38.683 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -31.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -320.187609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.187609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.187609 (E_RNA) where: Base-Base interactions energy: -157.358 where: short stacking energy: -85.474 Base-Backbone interact. energy: -0.183 local terms energy: -162.645996 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -41.040 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -256.270337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.270337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.270337 (E_RNA) where: Base-Base interactions energy: -115.457 where: short stacking energy: -77.359 Base-Backbone interact. energy: -0.203 local terms energy: -140.610036 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -5.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -832.178654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.178654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.178654 (E_RNA) where: Base-Base interactions energy: -564.747 where: short stacking energy: -236.427 Base-Backbone interact. energy: -0.933 local terms energy: -266.499091 where: bonds (distance) C4'-P energy: -54.792 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -69.412 Dist. restrs. and SS energy: 0.000 (S_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: 320 Temperature: 0.950000 Total energy: -806.317313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.317313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.317313 (E_RNA) where: Base-Base interactions energy: -567.563 where: short stacking energy: -228.275 Base-Backbone interact. energy: -2.122 local terms energy: -236.632821 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -64.829 Dist. restrs. and SS energy: 0.000 (S_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: 320 Temperature: 1.000000 Total energy: -768.059181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.059181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.059181 (E_RNA) where: Base-Base interactions energy: -529.243 where: short stacking energy: -238.387 Base-Backbone interact. energy: -0.246 local terms energy: -238.570074 where: bonds (distance) C4'-P energy: -41.111 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -67.290 Dist. restrs. and SS energy: 0.000 (S_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: 320 Temperature: 1.050000 Total energy: -741.094071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.094071 (E_RNA) where: Base-Base interactions energy: -514.088 where: short stacking energy: -222.229 Base-Backbone interact. energy: -0.839 local terms energy: -226.166136 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -40.291 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -676.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.636983 (E_RNA) where: Base-Base interactions energy: -454.645 where: short stacking energy: -210.386 Base-Backbone interact. energy: -0.396 local terms energy: -221.595565 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -56.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -671.989471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.989471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.989471 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -213.330 Base-Backbone interact. energy: -0.432 local terms energy: -222.654170 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -58.658 Dist. restrs. and SS energy: 0.000 (S_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: 320 Temperature: 1.200000 Total energy: -541.171767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.171767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.171767 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.747 local terms energy: -186.698911 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -38.632 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -472.001565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001565 (E_RNA) where: Base-Base interactions energy: -288.223 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.989 local terms energy: -182.789733 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.519 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -322.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.535467 (E_RNA) where: Base-Base interactions energy: -179.294 where: short stacking energy: -99.065 Base-Backbone interact. energy: 1.248 local terms energy: -144.490129 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -225.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.023370 (E_RNA) where: Base-Base interactions energy: -78.947 where: short stacking energy: -72.185 Base-Backbone interact. energy: -0.093 local terms energy: -145.983094 where: bonds (distance) C4'-P energy: -45.581 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -821.572351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.572351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.572351 (E_RNA) where: Base-Base interactions energy: -577.245 where: short stacking energy: -235.103 Base-Backbone interact. energy: 0.973 local terms energy: -245.300051 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -803.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.684735 (E_RNA) where: Base-Base interactions energy: -547.297 where: short stacking energy: -245.788 Base-Backbone interact. energy: -0.996 local terms energy: -255.391653 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -53.859 flat angles P-C4'-P energy: -38.129 tors. eta vs tors. theta energy: -72.788 Dist. restrs. and SS energy: 0.000 (S_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: 321 Temperature: 1.000000 Total energy: -771.750496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.750496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.750496 (E_RNA) where: Base-Base interactions energy: -536.867 where: short stacking energy: -218.025 Base-Backbone interact. energy: -1.297 local terms energy: -233.587025 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 0.000 (S_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: 321 Temperature: 1.050000 Total energy: -719.867282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.867282 (E_RNA) where: Base-Base interactions energy: -485.044 where: short stacking energy: -208.357 Base-Backbone interact. energy: -0.719 local terms energy: -234.104044 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -50.030 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -53.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -664.045708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.045708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.045708 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -209.345 Base-Backbone interact. energy: -0.798 local terms energy: -223.142280 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -48.778 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -55.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -672.647141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.647141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.647141 (E_RNA) where: Base-Base interactions energy: -447.336 where: short stacking energy: -205.206 Base-Backbone interact. energy: -0.761 local terms energy: -224.550253 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -63.676 Dist. restrs. and SS energy: 0.000 (S_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: 321 Temperature: 1.200000 Total energy: -475.746160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746160 (E_RNA) where: Base-Base interactions energy: -290.736 where: short stacking energy: -135.494 Base-Backbone interact. energy: -0.642 local terms energy: -184.367999 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -45.897 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -513.821715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821715 (E_RNA) where: Base-Base interactions energy: -334.791 where: short stacking energy: -143.235 Base-Backbone interact. energy: -3.645 local terms energy: -175.385174 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -294.655766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.655766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.655766 (E_RNA) where: Base-Base interactions energy: -156.630 where: short stacking energy: -75.325 Base-Backbone interact. energy: 0.467 local terms energy: -138.492215 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -211.242814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.242814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.242814 (E_RNA) where: Base-Base interactions energy: -76.646 where: short stacking energy: -58.125 Base-Backbone interact. energy: 2.061 local terms energy: -136.657763 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -45.278 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: 3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -804.136216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.136216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.136216 (E_RNA) where: Base-Base interactions energy: -547.318 where: short stacking energy: -257.125 Base-Backbone interact. energy: 1.119 local terms energy: -257.938058 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -46.493 flat angles C4'-P-C4' energy: -53.480 flat angles P-C4'-P energy: -41.025 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -798.714780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.714780 (E_RNA) where: Base-Base interactions energy: -547.488 where: short stacking energy: -218.437 Base-Backbone interact. energy: -1.161 local terms energy: -250.066550 where: bonds (distance) C4'-P energy: -48.880 bonds (distance) P-C4' energy: -49.614 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.000000 Total energy: -746.270301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.270301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.270301 (E_RNA) where: Base-Base interactions energy: -502.982 where: short stacking energy: -199.465 Base-Backbone interact. energy: -0.972 local terms energy: -242.316411 where: bonds (distance) C4'-P energy: -52.673 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -66.336 Dist. restrs. and SS energy: 0.000 (S_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: 322 Temperature: 1.050000 Total energy: -746.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.227625 (E_RNA) where: Base-Base interactions energy: -517.709 where: short stacking energy: -219.615 Base-Backbone interact. energy: -1.809 local terms energy: -226.709799 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -53.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -664.454250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.454250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.454250 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -188.367 Base-Backbone interact. energy: -0.339 local terms energy: -210.583716 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -661.919251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.919251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.919251 (E_RNA) where: Base-Base interactions energy: -453.720 where: short stacking energy: -196.040 Base-Backbone interact. energy: -0.317 local terms energy: -207.882247 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -532.579872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579872 (E_RNA) where: Base-Base interactions energy: -342.556 where: short stacking energy: -154.914 Base-Backbone interact. energy: 3.291 local terms energy: -193.314097 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -471.104557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.104557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.104557 (E_RNA) where: Base-Base interactions energy: -303.060 where: short stacking energy: -150.340 Base-Backbone interact. energy: 0.841 local terms energy: -168.885615 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -265.181336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.181336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.181336 (E_RNA) where: Base-Base interactions energy: -138.615 where: short stacking energy: -90.341 Base-Backbone interact. energy: -1.403 local terms energy: -125.162846 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 5.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -237.212767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.212767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.212767 (E_RNA) where: Base-Base interactions energy: -85.644 where: short stacking energy: -59.496 Base-Backbone interact. energy: 2.017 local terms energy: -153.585839 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -823.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.219978 (E_RNA) where: Base-Base interactions energy: -559.303 where: short stacking energy: -260.051 Base-Backbone interact. energy: -2.334 local terms energy: -261.582940 where: bonds (distance) C4'-P energy: -53.202 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -60.258 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -68.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -800.456203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.456203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.456203 (E_RNA) where: Base-Base interactions energy: -546.163 where: short stacking energy: -220.263 Base-Backbone interact. energy: -2.339 local terms energy: -251.953475 where: bonds (distance) C4'-P energy: -50.810 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -62.413 Dist. restrs. and SS energy: 0.000 (S_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: 323 Temperature: 1.000000 Total energy: -753.303903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.303903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.303903 (E_RNA) where: Base-Base interactions energy: -519.989 where: short stacking energy: -224.910 Base-Backbone interact. energy: -1.204 local terms energy: -232.111247 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -43.853 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 0.000 (S_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: 323 Temperature: 1.050000 Total energy: -717.826715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.826715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.826715 (E_RNA) where: Base-Base interactions energy: -498.038 where: short stacking energy: -193.288 Base-Backbone interact. energy: -0.856 local terms energy: -218.931789 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -44.107 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -56.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -661.954201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.954201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.954201 (E_RNA) where: Base-Base interactions energy: -439.826 where: short stacking energy: -210.214 Base-Backbone interact. energy: 0.030 local terms energy: -222.158694 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -685.088993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.088993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.088993 (E_RNA) where: Base-Base interactions energy: -470.218 where: short stacking energy: -214.528 Base-Backbone interact. energy: -1.147 local terms energy: -213.723534 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -589.028390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.028390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.028390 (E_RNA) where: Base-Base interactions energy: -388.431 where: short stacking energy: -170.553 Base-Backbone interact. energy: -1.024 local terms energy: -199.572763 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -474.007729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.007729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007729 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -125.981 Base-Backbone interact. energy: 0.202 local terms energy: -172.904638 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -295.737882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737882 (E_RNA) where: Base-Base interactions energy: -139.335 where: short stacking energy: -85.822 Base-Backbone interact. energy: -1.204 local terms energy: -155.198756 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -44.889 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -215.619023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.619023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.619023 (E_RNA) where: Base-Base interactions energy: -86.614 where: short stacking energy: -78.051 Base-Backbone interact. energy: 0.509 local terms energy: -129.514335 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -47.425 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: 7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -804.836478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.836478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.836478 (E_RNA) where: Base-Base interactions energy: -551.880 where: short stacking energy: -222.655 Base-Backbone interact. energy: -1.223 local terms energy: -251.733473 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -50.408 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -61.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -805.854779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.854779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.854779 (E_RNA) where: Base-Base interactions energy: -540.202 where: short stacking energy: -244.763 Base-Backbone interact. energy: -1.925 local terms energy: -263.727346 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -54.065 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -69.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -747.912889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.912889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.912889 (E_RNA) where: Base-Base interactions energy: -513.901 where: short stacking energy: -216.785 Base-Backbone interact. energy: -2.037 local terms energy: -231.975772 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.000 (S_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: 324 Temperature: 1.050000 Total energy: -736.986109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.986109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.986109 (E_RNA) where: Base-Base interactions energy: -504.758 where: short stacking energy: -230.589 Base-Backbone interact. energy: -2.015 local terms energy: -230.213016 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -60.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -683.327579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.327579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.327579 (E_RNA) where: Base-Base interactions energy: -467.452 where: short stacking energy: -195.485 Base-Backbone interact. energy: -1.205 local terms energy: -214.670762 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -630.221923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.221923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.221923 (E_RNA) where: Base-Base interactions energy: -437.710 where: short stacking energy: -195.013 Base-Backbone interact. energy: -0.410 local terms energy: -192.101487 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -616.216266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.216266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216266 (E_RNA) where: Base-Base interactions energy: -413.233 where: short stacking energy: -180.392 Base-Backbone interact. energy: -1.324 local terms energy: -201.658756 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -430.424253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.424253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.424253 (E_RNA) where: Base-Base interactions energy: -275.997 where: short stacking energy: -123.587 Base-Backbone interact. energy: -0.020 local terms energy: -154.406388 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -33.980 flat angles C4'-P-C4' energy: -35.270 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -250.127713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.127713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.127713 (E_RNA) where: Base-Base interactions energy: -114.099 where: short stacking energy: -68.471 Base-Backbone interact. energy: -1.071 local terms energy: -134.958124 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -37.177 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -220.091593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.091593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.091593 (E_RNA) where: Base-Base interactions energy: -87.080 where: short stacking energy: -52.014 Base-Backbone interact. energy: 1.765 local terms energy: -134.776753 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -3.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -821.692818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.692818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.692818 (E_RNA) where: Base-Base interactions energy: -562.519 where: short stacking energy: -221.724 Base-Backbone interact. energy: -4.234 local terms energy: -254.940586 where: bonds (distance) C4'-P energy: -48.623 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -799.983001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.983001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.983001 (E_RNA) where: Base-Base interactions energy: -549.635 where: short stacking energy: -240.039 Base-Backbone interact. energy: 1.106 local terms energy: -251.453956 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -40.083 tors. eta vs tors. theta energy: -65.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -769.762160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.762160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.762160 (E_RNA) where: Base-Base interactions energy: -534.485 where: short stacking energy: -237.483 Base-Backbone interact. energy: -0.557 local terms energy: -234.720677 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -39.459 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_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: 325 Temperature: 1.050000 Total energy: -726.268029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.268029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.268029 (E_RNA) where: Base-Base interactions energy: -489.846 where: short stacking energy: -213.548 Base-Backbone interact. energy: -0.245 local terms energy: -236.176953 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -63.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -665.363660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.363660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.363660 (E_RNA) where: Base-Base interactions energy: -463.279 where: short stacking energy: -181.002 Base-Backbone interact. energy: -0.516 local terms energy: -201.568733 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -52.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -597.384062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.384062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384062 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -182.327 Base-Backbone interact. energy: 0.119 local terms energy: -183.089725 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -607.498856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498856 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -157.096 Base-Backbone interact. energy: 0.666 local terms energy: -195.444296 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -492.174484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.174484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.174484 (E_RNA) where: Base-Base interactions energy: -332.226 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.292 local terms energy: -159.656414 where: bonds (distance) C4'-P energy: -38.658 bonds (distance) P-C4' energy: -39.779 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -253.256615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.256615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.256615 (E_RNA) where: Base-Base interactions energy: -109.906 where: short stacking energy: -74.772 Base-Backbone interact. energy: -2.026 local terms energy: -141.324605 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -216.003415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.003415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.003415 (E_RNA) where: Base-Base interactions energy: -91.333 where: short stacking energy: -56.848 Base-Backbone interact. energy: -0.824 local terms energy: -123.846381 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: 4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -838.741515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.741515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.741515 (E_RNA) where: Base-Base interactions energy: -578.320 where: short stacking energy: -240.015 Base-Backbone interact. energy: -1.521 local terms energy: -258.900069 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -59.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -803.174108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.174108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.174108 (E_RNA) where: Base-Base interactions energy: -554.290 where: short stacking energy: -250.028 Base-Backbone interact. energy: -0.896 local terms energy: -247.988522 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -48.706 flat angles C4'-P-C4' energy: -53.578 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.000 (S_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: 326 Temperature: 1.000000 Total energy: -769.085655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.085655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.085655 (E_RNA) where: Base-Base interactions energy: -548.829 where: short stacking energy: -216.621 Base-Backbone interact. energy: 2.541 local terms energy: -222.798084 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -50.219 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -59.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -711.427706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.427706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.427706 (E_RNA) where: Base-Base interactions energy: -488.558 where: short stacking energy: -212.018 Base-Backbone interact. energy: -1.553 local terms energy: -221.316732 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -645.130341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.130341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.130341 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -172.381 Base-Backbone interact. energy: 0.503 local terms energy: -216.700802 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -619.642734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.642734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.642734 (E_RNA) where: Base-Base interactions energy: -412.600 where: short stacking energy: -189.123 Base-Backbone interact. energy: -0.590 local terms energy: -206.453105 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -623.477887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.477887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.477887 (E_RNA) where: Base-Base interactions energy: -427.761 where: short stacking energy: -190.156 Base-Backbone interact. energy: -0.618 local terms energy: -195.099740 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -514.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887631 (E_RNA) where: Base-Base interactions energy: -329.060 where: short stacking energy: -136.950 Base-Backbone interact. energy: -1.244 local terms energy: -184.583548 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -230.044182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.044182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.044182 (E_RNA) where: Base-Base interactions energy: -91.904 where: short stacking energy: -66.164 Base-Backbone interact. energy: -0.321 local terms energy: -137.818612 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -0.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -219.957790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.957790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.957790 (E_RNA) where: Base-Base interactions energy: -89.275 where: short stacking energy: -57.314 Base-Backbone interact. energy: 0.382 local terms energy: -131.064603 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -37.092 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 5.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -840.118468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.118468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.118468 (E_RNA) where: Base-Base interactions energy: -589.166 where: short stacking energy: -234.256 Base-Backbone interact. energy: -0.865 local terms energy: -250.087595 where: bonds (distance) C4'-P energy: -49.107 bonds (distance) P-C4' energy: -46.185 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -65.377 Dist. restrs. and SS energy: 0.000 (S_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: 327 Temperature: 0.950000 Total energy: -794.119301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.119301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.119301 (E_RNA) where: Base-Base interactions energy: -545.883 where: short stacking energy: -228.737 Base-Backbone interact. energy: -1.531 local terms energy: -246.705323 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -67.173 Dist. restrs. and SS energy: 0.000 (S_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: 327 Temperature: 1.000000 Total energy: -758.324512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.324512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.324512 (E_RNA) where: Base-Base interactions energy: -515.580 where: short stacking energy: -225.303 Base-Backbone interact. energy: -0.371 local terms energy: -242.373186 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -51.188 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -64.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -683.825104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.825104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.825104 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -207.752 Base-Backbone interact. energy: -1.150 local terms energy: -244.226220 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -48.976 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -30.831 tors. eta vs tors. theta energy: -60.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -708.141385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.141385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.141385 (E_RNA) where: Base-Base interactions energy: -489.324 where: short stacking energy: -218.400 Base-Backbone interact. energy: 0.475 local terms energy: -219.292162 where: bonds (distance) C4'-P energy: -36.569 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -60.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -640.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.256774 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -186.956 Base-Backbone interact. energy: -0.676 local terms energy: -216.571230 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -642.499185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.499185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.499185 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -185.542 Base-Backbone interact. energy: -1.036 local terms energy: -224.318389 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -36.180 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -538.818212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.818212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818212 (E_RNA) where: Base-Base interactions energy: -347.109 where: short stacking energy: -162.915 Base-Backbone interact. energy: -1.577 local terms energy: -190.131801 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -374.988017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.988017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.988017 (E_RNA) where: Base-Base interactions energy: -228.185 where: short stacking energy: -96.271 Base-Backbone interact. energy: -1.224 local terms energy: -145.579114 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -209.696446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.696446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.696446 (E_RNA) where: Base-Base interactions energy: -76.625 where: short stacking energy: -69.176 Base-Backbone interact. energy: -1.210 local terms energy: -131.861266 where: bonds (distance) C4'-P energy: -38.112 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -44.912 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: 16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -805.666312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.666312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.666312 (E_RNA) where: Base-Base interactions energy: -547.041 where: short stacking energy: -236.851 Base-Backbone interact. energy: 0.871 local terms energy: -259.496275 where: bonds (distance) C4'-P energy: -53.431 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -32.547 tors. eta vs tors. theta energy: -64.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -771.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.411513 (E_RNA) where: Base-Base interactions energy: -523.166 where: short stacking energy: -230.732 Base-Backbone interact. energy: 0.597 local terms energy: -248.843089 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -45.750 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -40.105 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_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: 328 Temperature: 1.000000 Total energy: -783.406446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.406446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.406446 (E_RNA) where: Base-Base interactions energy: -553.136 where: short stacking energy: -251.289 Base-Backbone interact. energy: -0.552 local terms energy: -229.717909 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -65.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -668.264776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.264776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.264776 (E_RNA) where: Base-Base interactions energy: -454.334 where: short stacking energy: -204.590 Base-Backbone interact. energy: -0.670 local terms energy: -213.261207 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -50.320 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -707.864126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.864126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.864126 (E_RNA) where: Base-Base interactions energy: -469.376 where: short stacking energy: -204.059 Base-Backbone interact. energy: -1.348 local terms energy: -237.140150 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -49.162 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -37.174 tors. eta vs tors. theta energy: -58.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -647.306406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.306406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.306406 (E_RNA) where: Base-Base interactions energy: -431.237 where: short stacking energy: -182.746 Base-Backbone interact. energy: -0.679 local terms energy: -215.390508 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -52.203 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.000 (S_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: 328 Temperature: 1.200000 Total energy: -575.764619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.764619 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -170.293 Base-Backbone interact. energy: -1.792 local terms energy: -206.375352 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -625.882058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.882058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.882058 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -177.073 Base-Backbone interact. energy: -1.821 local terms energy: -207.296111 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -47.622 flat angles P-C4'-P energy: -30.260 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -347.212028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.212028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.212028 (E_RNA) where: Base-Base interactions energy: -190.431 where: short stacking energy: -102.634 Base-Backbone interact. energy: 5.428 local terms energy: -162.208728 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -46.182 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -205.668535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.668535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.668535 (E_RNA) where: Base-Base interactions energy: -87.565 where: short stacking energy: -71.235 Base-Backbone interact. energy: 3.190 local terms energy: -121.292939 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -35.587 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -804.694162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.694162 (E_RNA) where: Base-Base interactions energy: -557.661 where: short stacking energy: -231.732 Base-Backbone interact. energy: -0.592 local terms energy: -246.441314 where: bonds (distance) C4'-P energy: -48.581 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -59.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -791.318396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.318396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.318396 (E_RNA) where: Base-Base interactions energy: -544.628 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.341 local terms energy: -246.349490 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -49.167 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -69.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -749.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.445127 (E_RNA) where: Base-Base interactions energy: -518.795 where: short stacking energy: -220.996 Base-Backbone interact. energy: -1.573 local terms energy: -229.076555 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.000 (S_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: 329 Temperature: 1.050000 Total energy: -724.533267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.533267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.533267 (E_RNA) where: Base-Base interactions energy: -501.526 where: short stacking energy: -211.354 Base-Backbone interact. energy: -1.069 local terms energy: -221.938367 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -50.453 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -56.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -658.490932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.490932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.490932 (E_RNA) where: Base-Base interactions energy: -454.811 where: short stacking energy: -188.086 Base-Backbone interact. energy: -1.397 local terms energy: -202.282637 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -654.768266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.768266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.768266 (E_RNA) where: Base-Base interactions energy: -447.605 where: short stacking energy: -202.232 Base-Backbone interact. energy: 0.428 local terms energy: -207.591156 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -526.984510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.984510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984510 (E_RNA) where: Base-Base interactions energy: -346.991 where: short stacking energy: -165.252 Base-Backbone interact. energy: -1.477 local terms energy: -178.516410 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -37.088 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -611.421758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.421758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421758 (E_RNA) where: Base-Base interactions energy: -419.502 where: short stacking energy: -173.708 Base-Backbone interact. energy: -0.703 local terms energy: -191.217051 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -316.590325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.590325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.590325 (E_RNA) where: Base-Base interactions energy: -190.103 where: short stacking energy: -88.892 Base-Backbone interact. energy: -1.148 local terms energy: -125.339248 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -2.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -213.928097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.928097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.928097 (E_RNA) where: Base-Base interactions energy: -64.577 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.678 local terms energy: -148.672125 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -818.449414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.449414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.449414 (E_RNA) where: Base-Base interactions energy: -565.696 where: short stacking energy: -230.820 Base-Backbone interact. energy: -1.599 local terms energy: -251.154692 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -51.552 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -802.743838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.743838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.743838 (E_RNA) where: Base-Base interactions energy: -536.167 where: short stacking energy: -251.794 Base-Backbone interact. energy: -2.707 local terms energy: -263.870028 where: bonds (distance) C4'-P energy: -50.535 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -57.074 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -73.072 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.000000 Total energy: -744.692763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.692763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.692763 (E_RNA) where: Base-Base interactions energy: -499.633 where: short stacking energy: -208.754 Base-Backbone interact. energy: -1.613 local terms energy: -243.447430 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -729.444138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.444138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.444138 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -207.443 Base-Backbone interact. energy: -0.816 local terms energy: -241.100502 where: bonds (distance) C4'-P energy: -43.863 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -59.979 Dist. restrs. and SS energy: 0.000 (S_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: 330 Temperature: 1.100000 Total energy: -642.367403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.367403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.367403 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -193.531 Base-Backbone interact. energy: -0.582 local terms energy: -200.260995 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -39.375 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -34.557 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -628.937924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.937924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.937924 (E_RNA) where: Base-Base interactions energy: -431.288 where: short stacking energy: -185.504 Base-Backbone interact. energy: -0.993 local terms energy: -196.657340 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -34.015 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -659.245457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.245457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.245457 (E_RNA) where: Base-Base interactions energy: -472.436 where: short stacking energy: -202.584 Base-Backbone interact. energy: 2.160 local terms energy: -188.969571 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -529.051764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.051764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.051764 (E_RNA) where: Base-Base interactions energy: -359.568 where: short stacking energy: -157.522 Base-Backbone interact. energy: -2.848 local terms energy: -166.635120 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -36.474 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -31.705 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -370.741779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.741779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741779 (E_RNA) where: Base-Base interactions energy: -207.130 where: short stacking energy: -116.200 Base-Backbone interact. energy: -1.062 local terms energy: -162.549790 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -215.521140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.521140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.521140 (E_RNA) where: Base-Base interactions energy: -91.218 where: short stacking energy: -76.713 Base-Backbone interact. energy: -1.177 local terms energy: -123.126254 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -43.674 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -824.081169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.081169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.081169 (E_RNA) where: Base-Base interactions energy: -574.853 where: short stacking energy: -242.374 Base-Backbone interact. energy: -0.431 local terms energy: -248.797498 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -59.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -801.895067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.895067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.895067 (E_RNA) where: Base-Base interactions energy: -540.529 where: short stacking energy: -253.760 Base-Backbone interact. energy: -3.778 local terms energy: -257.588406 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -47.972 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -37.545 tors. eta vs tors. theta energy: -69.966 Dist. restrs. and SS energy: 0.000 (S_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: 331 Temperature: 1.000000 Total energy: -757.091174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.091174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.091174 (E_RNA) where: Base-Base interactions energy: -514.992 where: short stacking energy: -219.534 Base-Backbone interact. energy: -0.991 local terms energy: -241.108692 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -40.434 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -696.407497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.407497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.407497 (E_RNA) where: Base-Base interactions energy: -468.448 where: short stacking energy: -201.539 Base-Backbone interact. energy: -1.586 local terms energy: -226.373909 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -51.693 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.000 (S_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: 331 Temperature: 1.100000 Total energy: -693.674069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.674069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.674069 (E_RNA) where: Base-Base interactions energy: -465.970 where: short stacking energy: -220.194 Base-Backbone interact. energy: -1.798 local terms energy: -225.905447 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -52.322 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -702.219711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.219711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.219711 (E_RNA) where: Base-Base interactions energy: -486.709 where: short stacking energy: -202.658 Base-Backbone interact. energy: -0.331 local terms energy: -215.179919 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -30.066 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -531.924563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.924563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.924563 (E_RNA) where: Base-Base interactions energy: -367.784 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.931 local terms energy: -163.209680 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -487.313671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313671 (E_RNA) where: Base-Base interactions energy: -324.959 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.210 local terms energy: -162.144843 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -37.771 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -319.098866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.098866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098866 (E_RNA) where: Base-Base interactions energy: -170.930 where: short stacking energy: -86.991 Base-Backbone interact. energy: 1.785 local terms energy: -149.953930 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -48.248 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -213.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.954009 (E_RNA) where: Base-Base interactions energy: -70.929 where: short stacking energy: -59.142 Base-Backbone interact. energy: 1.209 local terms energy: -144.233903 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -822.819122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.819122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.819122 (E_RNA) where: Base-Base interactions energy: -566.266 where: short stacking energy: -239.583 Base-Backbone interact. energy: -1.492 local terms energy: -255.060657 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -41.699 tors. eta vs tors. theta energy: -67.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -785.685241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.685241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.685241 (E_RNA) where: Base-Base interactions energy: -534.655 where: short stacking energy: -233.944 Base-Backbone interact. energy: -0.047 local terms energy: -250.983937 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -729.428427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.428427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.428427 (E_RNA) where: Base-Base interactions energy: -490.682 where: short stacking energy: -205.506 Base-Backbone interact. energy: -1.920 local terms energy: -236.826887 where: bonds (distance) C4'-P energy: -52.389 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -60.018 Dist. restrs. and SS energy: 0.000 (S_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: 332 Temperature: 1.050000 Total energy: -750.881719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.881719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.881719 (E_RNA) where: Base-Base interactions energy: -516.714 where: short stacking energy: -229.655 Base-Backbone interact. energy: -0.945 local terms energy: -233.222733 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -58.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -756.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.501191 (E_RNA) where: Base-Base interactions energy: -532.212 where: short stacking energy: -218.352 Base-Backbone interact. energy: -0.432 local terms energy: -223.857380 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -64.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -664.922395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.922395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.922395 (E_RNA) where: Base-Base interactions energy: -451.529 where: short stacking energy: -201.348 Base-Backbone interact. energy: -1.600 local terms energy: -211.793611 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.000 (S_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: 332 Temperature: 1.200000 Total energy: -508.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416670 (E_RNA) where: Base-Base interactions energy: -329.011 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.119 local terms energy: -179.286896 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -502.006980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.006980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.006980 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -134.839 Base-Backbone interact. energy: -0.757 local terms energy: -188.252750 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -39.326 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -350.993330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.993330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.993330 (E_RNA) where: Base-Base interactions energy: -198.995 where: short stacking energy: -94.248 Base-Backbone interact. energy: 0.313 local terms energy: -152.310660 where: bonds (distance) C4'-P energy: -34.653 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -215.209153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.209153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.209153 (E_RNA) where: Base-Base interactions energy: -62.857 where: short stacking energy: -62.464 Base-Backbone interact. energy: -0.369 local terms energy: -151.982996 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -0.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -822.984875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.984875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.984875 (E_RNA) where: Base-Base interactions energy: -559.516 where: short stacking energy: -226.087 Base-Backbone interact. energy: -1.297 local terms energy: -262.171909 where: bonds (distance) C4'-P energy: -52.560 bonds (distance) P-C4' energy: -51.788 flat angles C4'-P-C4' energy: -57.990 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -797.322079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.322079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.322079 (E_RNA) where: Base-Base interactions energy: -560.331 where: short stacking energy: -259.695 Base-Backbone interact. energy: 0.057 local terms energy: -237.048010 where: bonds (distance) C4'-P energy: -40.130 bonds (distance) P-C4' energy: -40.173 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -68.504 Dist. restrs. and SS energy: 0.000 (S_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: 333 Temperature: 1.000000 Total energy: -732.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.506821 (E_RNA) where: Base-Base interactions energy: -503.354 where: short stacking energy: -221.430 Base-Backbone interact. energy: 0.694 local terms energy: -229.846680 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -40.381 tors. eta vs tors. theta energy: -61.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -758.866584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.866584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.866584 (E_RNA) where: Base-Base interactions energy: -510.423 where: short stacking energy: -208.450 Base-Backbone interact. energy: -0.476 local terms energy: -247.966975 where: bonds (distance) C4'-P energy: -51.944 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -51.762 flat angles P-C4'-P energy: -38.242 tors. eta vs tors. theta energy: -54.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -745.245783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.245783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.245783 (E_RNA) where: Base-Base interactions energy: -518.793 where: short stacking energy: -208.496 Base-Backbone interact. energy: -0.696 local terms energy: -225.756491 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -57.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -652.984166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.984166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.984166 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -202.098 Base-Backbone interact. energy: 0.883 local terms energy: -208.622856 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -46.180 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -54.598 Dist. restrs. and SS energy: 0.000 (S_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: 333 Temperature: 1.200000 Total energy: -526.819326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.819326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.819326 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.559 local terms energy: -185.644960 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -565.625827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625827 (E_RNA) where: Base-Base interactions energy: -375.069 where: short stacking energy: -156.071 Base-Backbone interact. energy: -0.546 local terms energy: -190.010853 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -37.379 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -371.182950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.182950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182950 (E_RNA) where: Base-Base interactions energy: -231.959 where: short stacking energy: -107.544 Base-Backbone interact. energy: 0.891 local terms energy: -140.114626 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -204.474821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.474821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.474821 (E_RNA) where: Base-Base interactions energy: -81.747 where: short stacking energy: -77.992 Base-Backbone interact. energy: -0.996 local terms energy: -121.731720 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -814.512242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.512242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.512242 (E_RNA) where: Base-Base interactions energy: -567.872 where: short stacking energy: -237.818 Base-Backbone interact. energy: -0.805 local terms energy: -245.835288 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -52.749 flat angles P-C4'-P energy: -38.515 tors. eta vs tors. theta energy: -61.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -821.023086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.023086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.023086 (E_RNA) where: Base-Base interactions energy: -560.775 where: short stacking energy: -256.388 Base-Backbone interact. energy: -0.772 local terms energy: -259.476034 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -38.941 tors. eta vs tors. theta energy: -69.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -781.752784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.752784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.752784 (E_RNA) where: Base-Base interactions energy: -535.732 where: short stacking energy: -219.475 Base-Backbone interact. energy: -3.444 local terms energy: -242.577341 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -735.912750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.912750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.912750 (E_RNA) where: Base-Base interactions energy: -519.843 where: short stacking energy: -227.335 Base-Backbone interact. energy: 0.565 local terms energy: -216.634397 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -54.570 flat angles P-C4'-P energy: -28.282 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -731.465299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.465299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.465299 (E_RNA) where: Base-Base interactions energy: -519.482 where: short stacking energy: -214.695 Base-Backbone interact. energy: -0.610 local terms energy: -211.372701 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -622.507688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.507688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.507688 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -184.601 Base-Backbone interact. energy: -1.171 local terms energy: -201.304952 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -30.970 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_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: 334 Temperature: 1.200000 Total energy: -556.135367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135367 (E_RNA) where: Base-Base interactions energy: -352.944 where: short stacking energy: -144.082 Base-Backbone interact. energy: 0.839 local terms energy: -204.029734 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -529.545086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.545086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545086 (E_RNA) where: Base-Base interactions energy: -349.841 where: short stacking energy: -131.535 Base-Backbone interact. energy: -0.220 local terms energy: -179.484096 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -374.783388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.783388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783388 (E_RNA) where: Base-Base interactions energy: -196.425 where: short stacking energy: -99.350 Base-Backbone interact. energy: 0.634 local terms energy: -178.992790 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -19.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -223.245203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.245203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.245203 (E_RNA) where: Base-Base interactions energy: -78.736 where: short stacking energy: -68.558 Base-Backbone interact. energy: 6.844 local terms energy: -151.353177 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -806.730625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.730625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.730625 (E_RNA) where: Base-Base interactions energy: -569.886 where: short stacking energy: -236.903 Base-Backbone interact. energy: -0.542 local terms energy: -236.302222 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -62.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -780.166971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.166971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.166971 (E_RNA) where: Base-Base interactions energy: -534.191 where: short stacking energy: -233.875 Base-Backbone interact. energy: -0.598 local terms energy: -245.378511 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -742.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.240814 (E_RNA) where: Base-Base interactions energy: -504.292 where: short stacking energy: -209.254 Base-Backbone interact. energy: -2.748 local terms energy: -235.200518 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -62.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -742.181792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.181792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.181792 (E_RNA) where: Base-Base interactions energy: -504.477 where: short stacking energy: -219.289 Base-Backbone interact. energy: -1.082 local terms energy: -236.622630 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -50.475 flat angles P-C4'-P energy: -34.768 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -712.187986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.187986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.187986 (E_RNA) where: Base-Base interactions energy: -493.268 where: short stacking energy: -218.575 Base-Backbone interact. energy: -0.530 local terms energy: -218.390367 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -58.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -648.395054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.395054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.395054 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -197.818 Base-Backbone interact. energy: -0.992 local terms energy: -219.365266 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -549.821530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821530 (E_RNA) where: Base-Base interactions energy: -345.493 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.646 local terms energy: -203.681996 where: bonds (distance) C4'-P energy: -39.747 bonds (distance) P-C4' energy: -53.667 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -41.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -563.718870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.718870 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.415 local terms energy: -192.180348 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -40.218 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -334.877135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.877135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.877135 (E_RNA) where: Base-Base interactions energy: -189.548 where: short stacking energy: -90.613 Base-Backbone interact. energy: -1.018 local terms energy: -144.311466 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -222.784805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.784805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.784805 (E_RNA) where: Base-Base interactions energy: -76.022 where: short stacking energy: -73.710 Base-Backbone interact. energy: -0.737 local terms energy: -146.025534 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -32.143 tors. eta vs tors. theta energy: -6.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -813.529907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.529907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.529907 (E_RNA) where: Base-Base interactions energy: -563.344 where: short stacking energy: -234.971 Base-Backbone interact. energy: 0.499 local terms energy: -250.684456 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -52.004 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -61.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -788.110754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.110754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.110754 (E_RNA) where: Base-Base interactions energy: -531.563 where: short stacking energy: -242.668 Base-Backbone interact. energy: -1.169 local terms energy: -255.378720 where: bonds (distance) C4'-P energy: -47.035 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -57.324 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_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: 336 Temperature: 1.000000 Total energy: -729.158102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.158102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.158102 (E_RNA) where: Base-Base interactions energy: -498.820 where: short stacking energy: -225.956 Base-Backbone interact. energy: -0.579 local terms energy: -229.758868 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -45.874 flat angles C4'-P-C4' energy: -44.569 flat angles P-C4'-P energy: -35.261 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -748.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.106758 (E_RNA) where: Base-Base interactions energy: -525.064 where: short stacking energy: -226.675 Base-Backbone interact. energy: -0.639 local terms energy: -222.404160 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -39.164 tors. eta vs tors. theta energy: -55.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -703.572520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.572520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.572520 (E_RNA) where: Base-Base interactions energy: -488.309 where: short stacking energy: -213.728 Base-Backbone interact. energy: 1.064 local terms energy: -216.328444 where: bonds (distance) C4'-P energy: -37.158 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -58.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -656.000433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.000433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.000433 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.208 local terms energy: -223.881900 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -55.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -576.780215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780215 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -165.742 Base-Backbone interact. energy: -2.299 local terms energy: -197.879280 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -487.984729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984729 (E_RNA) where: Base-Base interactions energy: -305.490 where: short stacking energy: -138.340 Base-Backbone interact. energy: -0.390 local terms energy: -182.105108 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -229.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.126824 (E_RNA) where: Base-Base interactions energy: -93.432 where: short stacking energy: -67.422 Base-Backbone interact. energy: -0.909 local terms energy: -134.786447 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -296.725830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.725830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.725830 (E_RNA) where: Base-Base interactions energy: -155.107 where: short stacking energy: -81.076 Base-Backbone interact. energy: -2.100 local terms energy: -139.518467 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -36.926 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -817.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.957698 (E_RNA) where: Base-Base interactions energy: -562.983 where: short stacking energy: -239.286 Base-Backbone interact. energy: -0.119 local terms energy: -254.855454 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -52.920 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -793.622418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.622418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.622418 (E_RNA) where: Base-Base interactions energy: -543.830 where: short stacking energy: -240.873 Base-Backbone interact. energy: 0.761 local terms energy: -250.553933 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -68.408 Dist. restrs. and SS energy: 0.000 (S_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: 337 Temperature: 1.000000 Total energy: -734.973942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.973942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.973942 (E_RNA) where: Base-Base interactions energy: -497.143 where: short stacking energy: -221.466 Base-Backbone interact. energy: -0.035 local terms energy: -237.795180 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -753.749640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.749640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.749640 (E_RNA) where: Base-Base interactions energy: -516.599 where: short stacking energy: -206.538 Base-Backbone interact. energy: -0.087 local terms energy: -237.063667 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -58.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -711.696480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.696480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.696480 (E_RNA) where: Base-Base interactions energy: -491.327 where: short stacking energy: -205.157 Base-Backbone interact. energy: -0.594 local terms energy: -219.775295 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -46.277 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -57.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -565.431754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.431754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.431754 (E_RNA) where: Base-Base interactions energy: -362.297 where: short stacking energy: -158.042 Base-Backbone interact. energy: -1.216 local terms energy: -201.918628 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -50.038 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -634.170867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.170867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.170867 (E_RNA) where: Base-Base interactions energy: -436.134 where: short stacking energy: -184.170 Base-Backbone interact. energy: -1.033 local terms energy: -197.003778 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -453.432982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.432982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.432982 (E_RNA) where: Base-Base interactions energy: -282.453 where: short stacking energy: -136.246 Base-Backbone interact. energy: 1.203 local terms energy: -172.183009 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -50.594 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -222.604070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.604070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.604070 (E_RNA) where: Base-Base interactions energy: -87.759 where: short stacking energy: -60.448 Base-Backbone interact. energy: -2.100 local terms energy: -132.745083 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -44.257 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: 7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -307.240349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.240349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.240349 (E_RNA) where: Base-Base interactions energy: -162.434 where: short stacking energy: -98.158 Base-Backbone interact. energy: 0.796 local terms energy: -145.602266 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -14.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -821.067039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.067039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.067039 (E_RNA) where: Base-Base interactions energy: -576.093 where: short stacking energy: -238.211 Base-Backbone interact. energy: -0.744 local terms energy: -244.229631 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -63.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -772.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.264922 (E_RNA) where: Base-Base interactions energy: -540.954 where: short stacking energy: -242.387 Base-Backbone interact. energy: -0.991 local terms energy: -230.320623 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.789 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -775.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.377524 (E_RNA) where: Base-Base interactions energy: -539.858 where: short stacking energy: -217.205 Base-Backbone interact. energy: 0.350 local terms energy: -235.869066 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -59.686 Dist. restrs. and SS energy: 0.000 (S_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: 338 Temperature: 1.050000 Total energy: -727.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.711243 (E_RNA) where: Base-Base interactions energy: -497.627 where: short stacking energy: -219.307 Base-Backbone interact. energy: 0.852 local terms energy: -230.935982 where: bonds (distance) C4'-P energy: -50.414 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_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: 338 Temperature: 1.100000 Total energy: -731.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.151479 (E_RNA) where: Base-Base interactions energy: -495.588 where: short stacking energy: -214.919 Base-Backbone interact. energy: -1.801 local terms energy: -233.762514 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -58.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -571.439850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.439850 (E_RNA) where: Base-Base interactions energy: -380.200 where: short stacking energy: -176.828 Base-Backbone interact. energy: -1.566 local terms energy: -189.674033 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -628.370705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.370705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.370705 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -183.925 Base-Backbone interact. energy: -2.967 local terms energy: -213.608255 where: bonds (distance) C4'-P energy: -34.548 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -461.754538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.754538 (E_RNA) where: Base-Base interactions energy: -280.386 where: short stacking energy: -136.500 Base-Backbone interact. energy: -1.260 local terms energy: -180.108596 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -36.088 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -323.563321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.563321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.563321 (E_RNA) where: Base-Base interactions energy: -173.097 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.467 local terms energy: -149.999392 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -225.082259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.082259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.082259 (E_RNA) where: Base-Base interactions energy: -90.403 where: short stacking energy: -59.254 Base-Backbone interact. energy: -1.577 local terms energy: -133.103111 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: 12.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -825.675877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.675877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.675877 (E_RNA) where: Base-Base interactions energy: -580.643 where: short stacking energy: -227.049 Base-Backbone interact. energy: -1.605 local terms energy: -243.427726 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -54.049 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -787.495303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.495303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.495303 (E_RNA) where: Base-Base interactions energy: -543.044 where: short stacking energy: -216.521 Base-Backbone interact. energy: -1.053 local terms energy: -243.397837 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -55.658 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -55.404 Dist. restrs. and SS energy: 0.000 (S_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: 339 Temperature: 1.000000 Total energy: -775.967581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.967581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.967581 (E_RNA) where: Base-Base interactions energy: -542.703 where: short stacking energy: -245.153 Base-Backbone interact. energy: -0.489 local terms energy: -232.775093 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -35.789 tors. eta vs tors. theta energy: -65.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -737.216295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.216295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.216295 (E_RNA) where: Base-Base interactions energy: -496.310 where: short stacking energy: -228.416 Base-Backbone interact. energy: -1.023 local terms energy: -239.882876 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -56.709 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.000 (S_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: 339 Temperature: 1.100000 Total energy: -700.511742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.511742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.511742 (E_RNA) where: Base-Base interactions energy: -476.213 where: short stacking energy: -214.488 Base-Backbone interact. energy: 1.107 local terms energy: -225.406180 where: bonds (distance) C4'-P energy: -45.325 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -54.024 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -56.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -651.237952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.237952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.237952 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -190.348 Base-Backbone interact. energy: -0.683 local terms energy: -212.125656 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -546.678530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.678530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.678530 (E_RNA) where: Base-Base interactions energy: -339.390 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.541 local terms energy: -206.747942 where: bonds (distance) C4'-P energy: -41.419 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -444.439102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.439102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.439102 (E_RNA) where: Base-Base interactions energy: -270.584 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.341 local terms energy: -173.513677 where: bonds (distance) C4'-P energy: -42.629 bonds (distance) P-C4' energy: -46.209 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -29.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -334.535230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.535230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.535230 (E_RNA) where: Base-Base interactions energy: -169.213 where: short stacking energy: -100.110 Base-Backbone interact. energy: -1.038 local terms energy: -164.284449 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -46.474 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -217.723026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.723026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.723026 (E_RNA) where: Base-Base interactions energy: -92.723 where: short stacking energy: -77.720 Base-Backbone interact. energy: -1.453 local terms energy: -123.546853 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_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: 340 Temperature: 0.900000 Total energy: -808.682629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.682629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.682629 (E_RNA) where: Base-Base interactions energy: -574.669 where: short stacking energy: -239.149 Base-Backbone interact. energy: 1.164 local terms energy: -235.177550 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -58.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -795.026555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.026555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.026555 (E_RNA) where: Base-Base interactions energy: -548.337 where: short stacking energy: -230.127 Base-Backbone interact. energy: 4.503 local terms energy: -251.192387 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -59.165 Dist. restrs. and SS energy: 0.000 (S_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: 340 Temperature: 1.000000 Total energy: -779.040756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.040756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.040756 (E_RNA) where: Base-Base interactions energy: -522.990 where: short stacking energy: -233.187 Base-Backbone interact. energy: -1.051 local terms energy: -254.999515 where: bonds (distance) C4'-P energy: -48.270 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -69.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -733.399153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.399153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.399153 (E_RNA) where: Base-Base interactions energy: -489.050 where: short stacking energy: -209.707 Base-Backbone interact. energy: -0.884 local terms energy: -243.465148 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -53.472 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -55.399 Dist. restrs. and SS energy: 0.000 (S_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: 340 Temperature: 1.100000 Total energy: -669.814879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.814879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.814879 (E_RNA) where: Base-Base interactions energy: -460.508 where: short stacking energy: -188.767 Base-Backbone interact. energy: -1.293 local terms energy: -208.013653 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -649.070424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.070424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.070424 (E_RNA) where: Base-Base interactions energy: -449.075 where: short stacking energy: -192.490 Base-Backbone interact. energy: 0.096 local terms energy: -200.091336 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -538.464647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.464647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.464647 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -186.397 Base-Backbone interact. energy: -0.620 local terms energy: -177.090628 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -418.802936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.802936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.802936 (E_RNA) where: Base-Base interactions energy: -256.364 where: short stacking energy: -119.662 Base-Backbone interact. energy: -1.718 local terms energy: -160.721363 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -345.116093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.116093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.116093 (E_RNA) where: Base-Base interactions energy: -197.334 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.976 local terms energy: -146.806521 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -225.726738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.726738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.726738 (E_RNA) where: Base-Base interactions energy: -98.854 where: short stacking energy: -91.314 Base-Backbone interact. energy: 2.444 local terms energy: -129.316779 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 0.900000 Total energy: -790.091902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.091902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.091902 (E_RNA) where: Base-Base interactions energy: -542.633 where: short stacking energy: -218.120 Base-Backbone interact. energy: -1.817 local terms energy: -245.642126 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -58.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -785.883067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.883067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.883067 (E_RNA) where: Base-Base interactions energy: -532.383 where: short stacking energy: -236.437 Base-Backbone interact. energy: -0.536 local terms energy: -252.963445 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -38.384 tors. eta vs tors. theta energy: -69.427 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 1.000000 Total energy: -771.070713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.070713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.070713 (E_RNA) where: Base-Base interactions energy: -538.751 where: short stacking energy: -222.185 Base-Backbone interact. energy: -0.222 local terms energy: -232.098103 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -64.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -728.045490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.045490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.045490 (E_RNA) where: Base-Base interactions energy: -506.158 where: short stacking energy: -224.722 Base-Backbone interact. energy: 3.241 local terms energy: -225.127962 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -38.775 tors. eta vs tors. theta energy: -61.122 Dist. restrs. and SS energy: 0.000 (S_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: 341 Temperature: 1.100000 Total energy: -694.503811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.503811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.503811 (E_RNA) where: Base-Base interactions energy: -470.258 where: short stacking energy: -199.980 Base-Backbone interact. energy: 3.832 local terms energy: -228.077831 where: bonds (distance) C4'-P energy: -49.684 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -50.565 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -53.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -640.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.160761 (E_RNA) where: Base-Base interactions energy: -437.787 where: short stacking energy: -196.840 Base-Backbone interact. energy: -1.121 local terms energy: -201.252569 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -537.590944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590944 (E_RNA) where: Base-Base interactions energy: -347.904 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.214 local terms energy: -189.472785 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -423.547014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.547014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.547014 (E_RNA) where: Base-Base interactions energy: -250.597 where: short stacking energy: -121.606 Base-Backbone interact. energy: -1.156 local terms energy: -171.793696 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -40.109 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -22.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -357.837340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.837340 (E_RNA) where: Base-Base interactions energy: -222.315 where: short stacking energy: -115.660 Base-Backbone interact. energy: 1.430 local terms energy: -136.952238 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -39.827 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -204.635252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.635252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.635252 (E_RNA) where: Base-Base interactions energy: -71.641 where: short stacking energy: -53.610 Base-Backbone interact. energy: 0.217 local terms energy: -133.211470 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: 9.036 Dist. restrs. and SS energy: 0.000 (S_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: 342 Temperature: 0.900000 Total energy: -804.319216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.319216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.319216 (E_RNA) where: Base-Base interactions energy: -555.314 where: short stacking energy: -230.222 Base-Backbone interact. energy: -0.402 local terms energy: -248.603951 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -53.492 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -798.187927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.187927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.187927 (E_RNA) where: Base-Base interactions energy: -538.616 where: short stacking energy: -241.810 Base-Backbone interact. energy: -1.369 local terms energy: -258.202927 where: bonds (distance) C4'-P energy: -47.903 bonds (distance) P-C4' energy: -47.639 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -37.525 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -779.125393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.125393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.125393 (E_RNA) where: Base-Base interactions energy: -551.762 where: short stacking energy: -227.656 Base-Backbone interact. energy: 0.013 local terms energy: -227.376649 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -60.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -732.940700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.940700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.940700 (E_RNA) where: Base-Base interactions energy: -482.033 where: short stacking energy: -201.636 Base-Backbone interact. energy: -1.062 local terms energy: -249.845250 where: bonds (distance) C4'-P energy: -49.485 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -59.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -710.251889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.251889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.251889 (E_RNA) where: Base-Base interactions energy: -487.472 where: short stacking energy: -213.461 Base-Backbone interact. energy: -1.692 local terms energy: -221.088007 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -49.969 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -57.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -646.569221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.569221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.569221 (E_RNA) where: Base-Base interactions energy: -453.076 where: short stacking energy: -194.453 Base-Backbone interact. energy: -0.720 local terms energy: -192.772961 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -544.043083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.043083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.043083 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -145.840 Base-Backbone interact. energy: 1.450 local terms energy: -178.239786 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -37.443 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -406.534780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.534780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.534780 (E_RNA) where: Base-Base interactions energy: -240.703 where: short stacking energy: -139.367 Base-Backbone interact. energy: 6.701 local terms energy: -172.532190 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -22.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -332.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.610786 (E_RNA) where: Base-Base interactions energy: -181.242 where: short stacking energy: -87.826 Base-Backbone interact. energy: -1.033 local terms energy: -150.336339 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -212.653208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.653208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.653208 (E_RNA) where: Base-Base interactions energy: -82.499 where: short stacking energy: -57.272 Base-Backbone interact. energy: -1.147 local terms energy: -129.007908 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_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: 343 Temperature: 0.900000 Total energy: -805.046008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.046008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.046008 (E_RNA) where: Base-Base interactions energy: -556.353 where: short stacking energy: -236.382 Base-Backbone interact. energy: -0.739 local terms energy: -247.954438 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -65.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -799.364313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.364313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.364313 (E_RNA) where: Base-Base interactions energy: -560.311 where: short stacking energy: -208.960 Base-Backbone interact. energy: -1.035 local terms energy: -238.018212 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -46.380 flat angles C4'-P-C4' energy: -54.015 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -57.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -781.108960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.108960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.108960 (E_RNA) where: Base-Base interactions energy: -535.226 where: short stacking energy: -226.891 Base-Backbone interact. energy: -2.955 local terms energy: -242.927026 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -69.624 Dist. restrs. and SS energy: 0.000 (S_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: 343 Temperature: 1.050000 Total energy: -738.608284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.608284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.608284 (E_RNA) where: Base-Base interactions energy: -514.889 where: short stacking energy: -218.392 Base-Backbone interact. energy: -0.901 local terms energy: -222.818352 where: bonds (distance) C4'-P energy: -41.386 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -673.193993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.193993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.193993 (E_RNA) where: Base-Base interactions energy: -456.883 where: short stacking energy: -211.776 Base-Backbone interact. energy: -0.548 local terms energy: -215.762316 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -58.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -669.244125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.244125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.244125 (E_RNA) where: Base-Base interactions energy: -452.647 where: short stacking energy: -197.768 Base-Backbone interact. energy: -0.947 local terms energy: -215.650230 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -54.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -533.605438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605438 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -150.828 Base-Backbone interact. energy: -0.778 local terms energy: -199.222994 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -46.692 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -416.096960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.096960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.096960 (E_RNA) where: Base-Base interactions energy: -251.817 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.322 local terms energy: -163.958795 where: bonds (distance) C4'-P energy: -40.176 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -333.477614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.477614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.477614 (E_RNA) where: Base-Base interactions energy: -175.033 where: short stacking energy: -81.019 Base-Backbone interact. energy: -0.428 local terms energy: -158.016986 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -46.059 flat angles C4'-P-C4' energy: -42.627 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -201.402789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.402789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.402789 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -54.931 Base-Backbone interact. energy: -0.166 local terms energy: -135.652523 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: 6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -826.118805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.118805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.118805 (E_RNA) where: Base-Base interactions energy: -566.879 where: short stacking energy: -228.308 Base-Backbone interact. energy: -1.489 local terms energy: -257.750983 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -61.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -804.563878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.563878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.563878 (E_RNA) where: Base-Base interactions energy: -552.774 where: short stacking energy: -221.678 Base-Backbone interact. energy: 0.247 local terms energy: -252.037664 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -53.013 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -59.809 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.000000 Total energy: -776.550618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.550618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.550618 (E_RNA) where: Base-Base interactions energy: -516.860 where: short stacking energy: -218.024 Base-Backbone interact. energy: -0.810 local terms energy: -258.880720 where: bonds (distance) C4'-P energy: -49.527 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -66.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -766.508869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.508869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.508869 (E_RNA) where: Base-Base interactions energy: -521.979 where: short stacking energy: -237.809 Base-Backbone interact. energy: -0.914 local terms energy: -243.616196 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -47.828 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -65.344 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.100000 Total energy: -685.040060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.040060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.040060 (E_RNA) where: Base-Base interactions energy: -450.729 where: short stacking energy: -189.108 Base-Backbone interact. energy: -1.186 local terms energy: -233.125156 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -52.077 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -36.790 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.000 (S_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: 344 Temperature: 1.150000 Total energy: -662.800000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.800000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.800000 (E_RNA) where: Base-Base interactions energy: -458.526 where: short stacking energy: -191.720 Base-Backbone interact. energy: -0.393 local terms energy: -203.881095 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -30.352 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -554.073872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.073872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073872 (E_RNA) where: Base-Base interactions energy: -363.744 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.877 local terms energy: -191.206814 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -416.528164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.528164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.528164 (E_RNA) where: Base-Base interactions energy: -245.589 where: short stacking energy: -140.172 Base-Backbone interact. energy: -0.582 local terms energy: -170.357322 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -365.292636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.292636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.292636 (E_RNA) where: Base-Base interactions energy: -204.519 where: short stacking energy: -105.756 Base-Backbone interact. energy: 1.001 local terms energy: -161.774800 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -216.063930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.063930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.063930 (E_RNA) where: Base-Base interactions energy: -68.688 where: short stacking energy: -57.401 Base-Backbone interact. energy: 7.457 local terms energy: -154.832536 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -829.688551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.688551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.688551 (E_RNA) where: Base-Base interactions energy: -571.146 where: short stacking energy: -236.710 Base-Backbone interact. energy: -2.343 local terms energy: -256.199468 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -53.641 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -851.665698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.665698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.665698 (E_RNA) where: Base-Base interactions energy: -593.941 where: short stacking energy: -241.184 Base-Backbone interact. energy: -0.150 local terms energy: -257.574771 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 1.000000 Total energy: -773.563172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.563172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.563172 (E_RNA) where: Base-Base interactions energy: -535.774 where: short stacking energy: -232.455 Base-Backbone interact. energy: 0.304 local terms energy: -238.093169 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -41.317 tors. eta vs tors. theta energy: -65.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -748.215429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.215429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.215429 (E_RNA) where: Base-Base interactions energy: -501.439 where: short stacking energy: -219.241 Base-Backbone interact. energy: -0.179 local terms energy: -246.597400 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -59.856 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 1.100000 Total energy: -688.177473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.177473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.177473 (E_RNA) where: Base-Base interactions energy: -467.719 where: short stacking energy: -190.758 Base-Backbone interact. energy: -0.876 local terms energy: -219.582465 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_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: 345 Temperature: 1.150000 Total energy: -675.672583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.672583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.672583 (E_RNA) where: Base-Base interactions energy: -453.729 where: short stacking energy: -195.399 Base-Backbone interact. energy: 2.507 local terms energy: -224.450006 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -568.272196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.272196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.272196 (E_RNA) where: Base-Base interactions energy: -352.108 where: short stacking energy: -164.172 Base-Backbone interact. energy: 1.190 local terms energy: -217.354978 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -369.794892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794892 (E_RNA) where: Base-Base interactions energy: -202.798 where: short stacking energy: -104.685 Base-Backbone interact. energy: -0.928 local terms energy: -166.069274 where: bonds (distance) C4'-P energy: -36.803 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -46.131 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -422.555330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.555330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.555330 (E_RNA) where: Base-Base interactions energy: -279.218 where: short stacking energy: -135.931 Base-Backbone interact. energy: -0.598 local terms energy: -142.739580 where: bonds (distance) C4'-P energy: -43.226 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -237.555951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.555951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.555951 (E_RNA) where: Base-Base interactions energy: -107.495 where: short stacking energy: -60.843 Base-Backbone interact. energy: -0.988 local terms energy: -129.072323 where: bonds (distance) C4'-P energy: -37.211 bonds (distance) P-C4' energy: -37.431 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: 10.700 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 0.900000 Total energy: -853.737491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.737491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.737491 (E_RNA) where: Base-Base interactions energy: -586.285 where: short stacking energy: -242.966 Base-Backbone interact. energy: -0.440 local terms energy: -267.013325 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -49.487 flat angles C4'-P-C4' energy: -61.460 flat angles P-C4'-P energy: -44.574 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -811.677482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.677482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.677482 (E_RNA) where: Base-Base interactions energy: -566.123 where: short stacking energy: -223.267 Base-Backbone interact. energy: -2.106 local terms energy: -243.448794 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -49.924 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -65.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -763.938384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.938384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.938384 (E_RNA) where: Base-Base interactions energy: -524.259 where: short stacking energy: -236.975 Base-Backbone interact. energy: -1.350 local terms energy: -238.328977 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -54.609 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -62.934 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 1.050000 Total energy: -736.904137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.904137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.904137 (E_RNA) where: Base-Base interactions energy: -502.177 where: short stacking energy: -240.401 Base-Backbone interact. energy: -0.567 local terms energy: -234.160028 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_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: 346 Temperature: 1.100000 Total energy: -694.856723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.856723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.856723 (E_RNA) where: Base-Base interactions energy: -462.582 where: short stacking energy: -188.176 Base-Backbone interact. energy: -1.019 local terms energy: -231.255531 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -52.525 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -637.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.122001 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -189.358 Base-Backbone interact. energy: -1.684 local terms energy: -219.399377 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -50.077 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -549.064865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064865 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -171.628 Base-Backbone interact. energy: -1.859 local terms energy: -179.150608 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -384.580017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.580017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.580017 (E_RNA) where: Base-Base interactions energy: -216.305 where: short stacking energy: -116.649 Base-Backbone interact. energy: 2.716 local terms energy: -170.990965 where: bonds (distance) C4'-P energy: -41.498 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -38.013 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -485.506642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.506642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.506642 (E_RNA) where: Base-Base interactions energy: -310.015 where: short stacking energy: -144.791 Base-Backbone interact. energy: 1.225 local terms energy: -176.716208 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -42.126 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -248.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.875989 (E_RNA) where: Base-Base interactions energy: -102.571 where: short stacking energy: -82.821 Base-Backbone interact. energy: -0.334 local terms energy: -145.971046 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -36.011 flat angles C4'-P-C4' energy: -39.721 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_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: 347 Temperature: 0.900000 Total energy: -834.551380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.551380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.551380 (E_RNA) where: Base-Base interactions energy: -587.981 where: short stacking energy: -239.799 Base-Backbone interact. energy: -0.510 local terms energy: -246.060147 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -51.808 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -63.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -782.124407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.124407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.124407 (E_RNA) where: Base-Base interactions energy: -529.306 where: short stacking energy: -240.327 Base-Backbone interact. energy: 0.124 local terms energy: -252.941729 where: bonds (distance) C4'-P energy: -51.461 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -63.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -799.889138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.889138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.889138 (E_RNA) where: Base-Base interactions energy: -558.633 where: short stacking energy: -234.853 Base-Backbone interact. energy: -1.087 local terms energy: -240.168524 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -56.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -720.802855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.802855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.802855 (E_RNA) where: Base-Base interactions energy: -494.952 where: short stacking energy: -225.793 Base-Backbone interact. energy: -1.673 local terms energy: -224.178408 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -57.748 Dist. restrs. and SS energy: 0.000 (S_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: 347 Temperature: 1.100000 Total energy: -733.087268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.087268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.087268 (E_RNA) where: Base-Base interactions energy: -510.047 where: short stacking energy: -228.876 Base-Backbone interact. energy: -1.770 local terms energy: -221.270423 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -64.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -633.694275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.694275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.694275 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -207.260 Base-Backbone interact. energy: -0.915 local terms energy: -202.334176 where: bonds (distance) C4'-P energy: -34.069 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -564.634534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.634534 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.539 local terms energy: -185.331387 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -53.293 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -522.798010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.798010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798010 (E_RNA) where: Base-Base interactions energy: -336.320 where: short stacking energy: -169.646 Base-Backbone interact. energy: 0.111 local terms energy: -186.589881 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -370.297033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.297033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.297033 (E_RNA) where: Base-Base interactions energy: -208.726 where: short stacking energy: -125.316 Base-Backbone interact. energy: 0.440 local terms energy: -162.011828 where: bonds (distance) C4'-P energy: -46.040 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -200.984882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984882 (E_RNA) where: Base-Base interactions energy: -61.379 where: short stacking energy: -54.653 Base-Backbone interact. energy: -0.396 local terms energy: -139.209623 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: 1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -841.917694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.917694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.917694 (E_RNA) where: Base-Base interactions energy: -585.348 where: short stacking energy: -243.500 Base-Backbone interact. energy: -0.505 local terms energy: -256.064783 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -771.886525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.886525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.886525 (E_RNA) where: Base-Base interactions energy: -528.243 where: short stacking energy: -232.264 Base-Backbone interact. energy: -0.316 local terms energy: -243.327248 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -792.574258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.574258 (E_RNA) where: Base-Base interactions energy: -544.175 where: short stacking energy: -230.504 Base-Backbone interact. energy: -2.478 local terms energy: -245.921653 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -63.063 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -62.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -739.824024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.824024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.824024 (E_RNA) where: Base-Base interactions energy: -503.083 where: short stacking energy: -227.746 Base-Backbone interact. energy: -0.194 local terms energy: -236.546750 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -64.311 Dist. restrs. and SS energy: 0.000 (S_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: 348 Temperature: 1.100000 Total energy: -720.301623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.301623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.301623 (E_RNA) where: Base-Base interactions energy: -498.547 where: short stacking energy: -218.056 Base-Backbone interact. energy: -1.111 local terms energy: -220.643948 where: bonds (distance) C4'-P energy: -36.105 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -52.852 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -56.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -661.045988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.045988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.045988 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -201.373 Base-Backbone interact. energy: 0.031 local terms energy: -226.381632 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -571.138482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.138482 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -156.181 Base-Backbone interact. energy: -1.652 local terms energy: -201.120860 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -45.820 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -478.242737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.242737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.242737 (E_RNA) where: Base-Base interactions energy: -311.108 where: short stacking energy: -123.255 Base-Backbone interact. energy: -1.809 local terms energy: -165.326337 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -305.140804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.140804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.140804 (E_RNA) where: Base-Base interactions energy: -154.047 where: short stacking energy: -96.340 Base-Backbone interact. energy: 2.603 local terms energy: -153.696281 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -195.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.888404 (E_RNA) where: Base-Base interactions energy: -75.913 where: short stacking energy: -53.611 Base-Backbone interact. energy: 0.763 local terms energy: -120.737737 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: 11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -850.182798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.182798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.182798 (E_RNA) where: Base-Base interactions energy: -604.047 where: short stacking energy: -244.263 Base-Backbone interact. energy: -0.524 local terms energy: -245.611751 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -70.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -799.095580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.095580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.095580 (E_RNA) where: Base-Base interactions energy: -560.920 where: short stacking energy: -252.782 Base-Backbone interact. energy: -0.442 local terms energy: -237.733887 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -34.597 tors. eta vs tors. theta energy: -68.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -770.380148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.380148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.380148 (E_RNA) where: Base-Base interactions energy: -538.793 where: short stacking energy: -224.877 Base-Backbone interact. energy: -1.168 local terms energy: -230.418999 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -60.923 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.050000 Total energy: -754.081395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.081395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.081395 (E_RNA) where: Base-Base interactions energy: -516.850 where: short stacking energy: -222.660 Base-Backbone interact. energy: -1.038 local terms energy: -236.193228 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -63.867 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.100000 Total energy: -719.773670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.773670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.773670 (E_RNA) where: Base-Base interactions energy: -487.395 where: short stacking energy: -234.992 Base-Backbone interact. energy: 0.836 local terms energy: -233.214659 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.000 (S_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: 349 Temperature: 1.150000 Total energy: -626.900421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.900421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.900421 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -183.844 Base-Backbone interact. energy: -0.909 local terms energy: -193.020482 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -588.658739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.658739 (E_RNA) where: Base-Base interactions energy: -382.506 where: short stacking energy: -188.712 Base-Backbone interact. energy: 0.707 local terms energy: -206.860423 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -596.449636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.449636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.449636 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -185.527 Base-Backbone interact. energy: -0.493 local terms energy: -187.834836 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -359.600787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.600787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.600787 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -98.985 Base-Backbone interact. energy: 7.376 local terms energy: -162.222050 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -46.713 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -16.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -232.298338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.298338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.298338 (E_RNA) where: Base-Base interactions energy: -86.821 where: short stacking energy: -69.885 Base-Backbone interact. energy: -0.131 local terms energy: -145.346610 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -36.480 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 0.900000 Total energy: -854.589293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.589293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.589293 (E_RNA) where: Base-Base interactions energy: -582.593 where: short stacking energy: -247.197 Base-Backbone interact. energy: -1.206 local terms energy: -270.789710 where: bonds (distance) C4'-P energy: -55.642 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -54.830 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -78.125 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 0.950000 Total energy: -790.989607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.989607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.989607 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -237.611 Base-Backbone interact. energy: -2.279 local terms energy: -242.157579 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -782.993842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.993842 (E_RNA) where: Base-Base interactions energy: -534.049 where: short stacking energy: -240.050 Base-Backbone interact. energy: -1.516 local terms energy: -247.428992 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -62.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -729.877628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.877628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.877628 (E_RNA) where: Base-Base interactions energy: -497.201 where: short stacking energy: -209.532 Base-Backbone interact. energy: -1.718 local terms energy: -230.959105 where: bonds (distance) C4'-P energy: -33.094 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -56.807 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 1.100000 Total energy: -679.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.901765 (E_RNA) where: Base-Base interactions energy: -460.618 where: short stacking energy: -209.316 Base-Backbone interact. energy: -1.330 local terms energy: -217.953748 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -47.041 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.000 (S_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: 350 Temperature: 1.150000 Total energy: -637.519717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.519717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.519717 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -166.995 Base-Backbone interact. energy: -2.087 local terms energy: -199.596084 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -575.349613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.349613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.349613 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.849 local terms energy: -181.525241 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -36.448 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -510.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.433409 (E_RNA) where: Base-Base interactions energy: -337.471 where: short stacking energy: -150.582 Base-Backbone interact. energy: -0.136 local terms energy: -172.826435 where: bonds (distance) C4'-P energy: -38.378 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -46.497 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -378.097142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.097142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097142 (E_RNA) where: Base-Base interactions energy: -230.971 where: short stacking energy: -120.888 Base-Backbone interact. energy: 1.216 local terms energy: -148.342094 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -230.405110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405110 (E_RNA) where: Base-Base interactions energy: -89.758 where: short stacking energy: -80.751 Base-Backbone interact. energy: 0.971 local terms energy: -141.617645 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -31.358 tors. eta vs tors. theta energy: -2.991 Dist. restrs. and SS energy: 0.000 (S_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: 351 Temperature: 0.900000 Total energy: -869.020862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.020862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.020862 (E_RNA) where: Base-Base interactions energy: -598.924 where: short stacking energy: -240.631 Base-Backbone interact. energy: -0.484 local terms energy: -269.612515 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -55.562 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -803.116829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.116829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.116829 (E_RNA) where: Base-Base interactions energy: -546.333 where: short stacking energy: -242.188 Base-Backbone interact. energy: -0.816 local terms energy: -255.968601 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -54.132 flat angles C4'-P-C4' energy: -55.259 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 0.000 (S_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: 351 Temperature: 1.000000 Total energy: -787.602625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.602625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.602625 (E_RNA) where: Base-Base interactions energy: -540.265 where: short stacking energy: -223.205 Base-Backbone interact. energy: -1.520 local terms energy: -245.818490 where: bonds (distance) C4'-P energy: -49.685 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -63.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -752.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.307101 (E_RNA) where: Base-Base interactions energy: -511.741 where: short stacking energy: -215.547 Base-Backbone interact. energy: -2.643 local terms energy: -237.922759 where: bonds (distance) C4'-P energy: -39.123 bonds (distance) P-C4' energy: -56.224 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -59.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -724.393833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.393833 (E_RNA) where: Base-Base interactions energy: -494.293 where: short stacking energy: -210.847 Base-Backbone interact. energy: -0.696 local terms energy: -229.404520 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -42.471 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -59.334 Dist. restrs. and SS energy: 0.000 (S_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: 351 Temperature: 1.150000 Total energy: -656.885195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.885195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.885195 (E_RNA) where: Base-Base interactions energy: -466.807 where: short stacking energy: -190.624 Base-Backbone interact. energy: -1.125 local terms energy: -188.952751 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -35.344 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -29.879 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -558.964038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.964038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.964038 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.791 local terms energy: -187.544747 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -40.072 tors. eta vs tors. theta energy: -35.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -530.967362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967362 (E_RNA) where: Base-Base interactions energy: -355.010 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.826 local terms energy: -175.131603 where: bonds (distance) C4'-P energy: -39.370 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -380.046963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046963 (E_RNA) where: Base-Base interactions energy: -218.950 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.700 local terms energy: -160.396730 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -12.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -197.042985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.042985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.042985 (E_RNA) where: Base-Base interactions energy: -77.386 where: short stacking energy: -60.630 Base-Backbone interact. energy: -0.905 local terms energy: -118.751787 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: 10.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -873.032546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.032546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.032546 (E_RNA) where: Base-Base interactions energy: -614.144 where: short stacking energy: -262.824 Base-Backbone interact. energy: -0.737 local terms energy: -258.152236 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -56.918 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -73.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -782.083682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.083682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.083682 (E_RNA) where: Base-Base interactions energy: -537.544 where: short stacking energy: -228.426 Base-Backbone interact. energy: -2.349 local terms energy: -242.190387 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -49.251 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -56.542 Dist. restrs. and SS energy: 0.000 (S_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: 352 Temperature: 1.000000 Total energy: -795.321793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.321793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.321793 (E_RNA) where: Base-Base interactions energy: -544.177 where: short stacking energy: -234.855 Base-Backbone interact. energy: -2.134 local terms energy: -249.010963 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -715.296563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.296563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.296563 (E_RNA) where: Base-Base interactions energy: -489.575 where: short stacking energy: -222.101 Base-Backbone interact. energy: -1.199 local terms energy: -224.522442 where: bonds (distance) C4'-P energy: -35.131 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -35.930 tors. eta vs tors. theta energy: -59.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -717.917400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.917400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.917400 (E_RNA) where: Base-Base interactions energy: -493.333 where: short stacking energy: -202.066 Base-Backbone interact. energy: -0.170 local terms energy: -224.414411 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -45.060 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -53.992 Dist. restrs. and SS energy: 0.000 (S_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: 352 Temperature: 1.150000 Total energy: -655.353588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.353588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.353588 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -199.695 Base-Backbone interact. energy: -0.556 local terms energy: -216.388725 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -53.078 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -529.791817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.791817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.791817 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -148.758 Base-Backbone interact. energy: 0.682 local terms energy: -176.129634 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -522.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.817570 (E_RNA) where: Base-Base interactions energy: -341.365 where: short stacking energy: -138.817 Base-Backbone interact. energy: -0.863 local terms energy: -180.588770 where: bonds (distance) C4'-P energy: -38.440 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -46.143 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -391.315554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.315554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.315554 (E_RNA) where: Base-Base interactions energy: -214.948 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.377 local terms energy: -175.990862 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -287.002873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.002873 (E_RNA) where: Base-Base interactions energy: -132.774 where: short stacking energy: -81.436 Base-Backbone interact. energy: -1.125 local terms energy: -153.103951 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -48.640 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -862.069771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.069771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.069771 (E_RNA) where: Base-Base interactions energy: -608.526 where: short stacking energy: -246.104 Base-Backbone interact. energy: -0.320 local terms energy: -253.223691 where: bonds (distance) C4'-P energy: -52.202 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -70.916 Dist. restrs. and SS energy: 0.000 (S_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: 353 Temperature: 0.950000 Total energy: -794.497932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.497932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.497932 (E_RNA) where: Base-Base interactions energy: -537.849 where: short stacking energy: -235.720 Base-Backbone interact. energy: -1.863 local terms energy: -254.785671 where: bonds (distance) C4'-P energy: -51.391 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: 0.000 (S_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: 353 Temperature: 1.000000 Total energy: -773.111477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.111477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.111477 (E_RNA) where: Base-Base interactions energy: -524.359 where: short stacking energy: -221.647 Base-Backbone interact. energy: -1.321 local terms energy: -247.432027 where: bonds (distance) C4'-P energy: -54.149 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -45.392 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -63.735 Dist. restrs. and SS energy: 0.000 (S_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: 353 Temperature: 1.050000 Total energy: -740.708376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.708376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.708376 (E_RNA) where: Base-Base interactions energy: -517.860 where: short stacking energy: -216.497 Base-Backbone interact. energy: -1.078 local terms energy: -221.769833 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -31.351 tors. eta vs tors. theta energy: -53.646 Dist. restrs. and SS energy: 0.000 (S_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: 353 Temperature: 1.100000 Total energy: -672.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.403081 (E_RNA) where: Base-Base interactions energy: -468.312 where: short stacking energy: -200.080 Base-Backbone interact. energy: -1.249 local terms energy: -202.842674 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -618.823477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.823477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.823477 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -182.918 Base-Backbone interact. energy: -1.085 local terms energy: -196.220495 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -547.096422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.096422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.096422 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -150.610 Base-Backbone interact. energy: -1.435 local terms energy: -188.687409 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -41.849 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -557.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759164 (E_RNA) where: Base-Base interactions energy: -372.594 where: short stacking energy: -168.725 Base-Backbone interact. energy: -1.588 local terms energy: -183.577280 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -353.213429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.213429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.213429 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -103.059 Base-Backbone interact. energy: -1.490 local terms energy: -159.805977 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -264.344936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344936 (E_RNA) where: Base-Base interactions energy: -134.028 where: short stacking energy: -60.106 Base-Backbone interact. energy: 0.062 local terms energy: -130.379017 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: 1.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -799.043697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.043697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.043697 (E_RNA) where: Base-Base interactions energy: -538.311 where: short stacking energy: -228.629 Base-Backbone interact. energy: -1.829 local terms energy: -258.903997 where: bonds (distance) C4'-P energy: -56.096 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -63.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -847.781271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.781271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.781271 (E_RNA) where: Base-Base interactions energy: -595.365 where: short stacking energy: -233.414 Base-Backbone interact. energy: -0.835 local terms energy: -251.581048 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -44.917 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -769.564819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.564819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.564819 (E_RNA) where: Base-Base interactions energy: -533.029 where: short stacking energy: -227.997 Base-Backbone interact. energy: -1.094 local terms energy: -235.442222 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -58.357 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 1.050000 Total energy: -744.065770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.065770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.065770 (E_RNA) where: Base-Base interactions energy: -523.274 where: short stacking energy: -217.838 Base-Backbone interact. energy: -2.910 local terms energy: -217.881812 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 1.100000 Total energy: -723.090944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.090944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.090944 (E_RNA) where: Base-Base interactions energy: -483.902 where: short stacking energy: -226.556 Base-Backbone interact. energy: -0.745 local terms energy: -238.443842 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -64.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -617.970348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.970348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970348 (E_RNA) where: Base-Base interactions energy: -419.922 where: short stacking energy: -163.728 Base-Backbone interact. energy: -1.003 local terms energy: -197.045935 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_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: 354 Temperature: 1.200000 Total energy: -595.945311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.945311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945311 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -176.284 Base-Backbone interact. energy: -1.243 local terms energy: -197.201651 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -44.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -503.898433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.898433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.898433 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -140.451 Base-Backbone interact. energy: 1.798 local terms energy: -180.257837 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -351.088122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.088122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.088122 (E_RNA) where: Base-Base interactions energy: -193.905 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.020 local terms energy: -157.163074 where: bonds (distance) C4'-P energy: -47.129 bonds (distance) P-C4' energy: -37.066 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -283.826719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.826719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.826719 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -67.863 Base-Backbone interact. energy: -2.891 local terms energy: -154.986224 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -36.853 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -810.263617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.263617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.263617 (E_RNA) where: Base-Base interactions energy: -545.058 where: short stacking energy: -241.289 Base-Backbone interact. energy: 0.645 local terms energy: -265.850277 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -68.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -843.903350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.903350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.903350 (E_RNA) where: Base-Base interactions energy: -600.607 where: short stacking energy: -250.146 Base-Backbone interact. energy: -0.515 local terms energy: -242.780944 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -55.671 flat angles P-C4'-P energy: -37.127 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -769.590846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.590846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.590846 (E_RNA) where: Base-Base interactions energy: -519.626 where: short stacking energy: -225.616 Base-Backbone interact. energy: -2.949 local terms energy: -247.014891 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -57.191 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -59.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -725.390096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.390096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.390096 (E_RNA) where: Base-Base interactions energy: -495.207 where: short stacking energy: -227.802 Base-Backbone interact. energy: -0.495 local terms energy: -229.687528 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -64.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -741.573990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.573990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.573990 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -224.266 Base-Backbone interact. energy: -0.607 local terms energy: -237.575556 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -62.972 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 1.150000 Total energy: -629.163880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.163880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.163880 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -176.612 Base-Backbone interact. energy: -1.698 local terms energy: -187.486085 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -37.162 flat angles C4'-P-C4' energy: -46.961 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_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: 355 Temperature: 1.200000 Total energy: -585.859336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.859336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.859336 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -195.984 Base-Backbone interact. energy: -0.708 local terms energy: -200.086376 where: bonds (distance) C4'-P energy: -33.257 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -490.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.693847 (E_RNA) where: Base-Base interactions energy: -324.917 where: short stacking energy: -130.677 Base-Backbone interact. energy: 0.243 local terms energy: -166.020363 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -297.815595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.815595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.815595 (E_RNA) where: Base-Base interactions energy: -135.298 where: short stacking energy: -81.116 Base-Backbone interact. energy: -1.068 local terms energy: -161.449281 where: bonds (distance) C4'-P energy: -40.852 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -10.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -287.944112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.944112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.944112 (E_RNA) where: Base-Base interactions energy: -128.942 where: short stacking energy: -75.825 Base-Backbone interact. energy: -1.525 local terms energy: -157.477414 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -40.424 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -854.514888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.514888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.514888 (E_RNA) where: Base-Base interactions energy: -596.186 where: short stacking energy: -240.765 Base-Backbone interact. energy: -1.105 local terms energy: -257.224060 where: bonds (distance) C4'-P energy: -50.055 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -41.852 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 0.000 (S_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: 356 Temperature: 0.950000 Total energy: -793.822199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.822199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.822199 (E_RNA) where: Base-Base interactions energy: -554.690 where: short stacking energy: -237.391 Base-Backbone interact. energy: -0.554 local terms energy: -238.577352 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -50.003 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -65.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -752.822537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.822537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.822537 (E_RNA) where: Base-Base interactions energy: -518.496 where: short stacking energy: -230.992 Base-Backbone interact. energy: -2.368 local terms energy: -231.958818 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -35.245 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -64.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -731.626115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.626115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.626115 (E_RNA) where: Base-Base interactions energy: -493.570 where: short stacking energy: -227.971 Base-Backbone interact. energy: 2.109 local terms energy: -240.164554 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -67.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -728.417070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.417070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.417070 (E_RNA) where: Base-Base interactions energy: -500.428 where: short stacking energy: -222.598 Base-Backbone interact. energy: -1.343 local terms energy: -226.645380 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -60.431 Dist. restrs. and SS energy: 0.000 (S_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: 356 Temperature: 1.150000 Total energy: -650.229116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.229116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.229116 (E_RNA) where: Base-Base interactions energy: -443.585 where: short stacking energy: -198.601 Base-Backbone interact. energy: -1.060 local terms energy: -205.584109 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -51.283 flat angles C4'-P-C4' energy: -38.843 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -57.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -626.011773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.011773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.011773 (E_RNA) where: Base-Base interactions energy: -416.288 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.723 local terms energy: -209.001104 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -45.467 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -51.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -531.583676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.583676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.583676 (E_RNA) where: Base-Base interactions energy: -337.544 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.657 local terms energy: -193.383146 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -50.043 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -333.197453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.197453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.197453 (E_RNA) where: Base-Base interactions energy: -174.213 where: short stacking energy: -91.226 Base-Backbone interact. energy: -0.557 local terms energy: -158.426989 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -40.819 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -308.075902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.075902 (E_RNA) where: Base-Base interactions energy: -168.588 where: short stacking energy: -85.611 Base-Backbone interact. energy: 1.441 local terms energy: -140.928941 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -858.729763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.729763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.729763 (E_RNA) where: Base-Base interactions energy: -603.502 where: short stacking energy: -250.390 Base-Backbone interact. energy: -0.416 local terms energy: -254.811222 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -35.288 tors. eta vs tors. theta energy: -69.929 Dist. restrs. and SS energy: 0.000 (S_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: 357 Temperature: 0.950000 Total energy: -798.340009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.340009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.340009 (E_RNA) where: Base-Base interactions energy: -536.961 where: short stacking energy: -246.855 Base-Backbone interact. energy: -0.787 local terms energy: -260.592312 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -57.708 flat angles P-C4'-P energy: -38.968 tors. eta vs tors. theta energy: -66.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -793.245473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.245473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.245473 (E_RNA) where: Base-Base interactions energy: -549.223 where: short stacking energy: -260.216 Base-Backbone interact. energy: 0.692 local terms energy: -244.714644 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -72.957 Dist. restrs. and SS energy: 0.000 (S_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: 357 Temperature: 1.050000 Total energy: -757.141780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.141780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.141780 (E_RNA) where: Base-Base interactions energy: -514.860 where: short stacking energy: -215.872 Base-Backbone interact. energy: -4.276 local terms energy: -238.005434 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.000 (S_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: 357 Temperature: 1.100000 Total energy: -727.902228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.902228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.902228 (E_RNA) where: Base-Base interactions energy: -505.404 where: short stacking energy: -225.827 Base-Backbone interact. energy: -0.850 local terms energy: -221.647465 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -54.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -664.511024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.511024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.511024 (E_RNA) where: Base-Base interactions energy: -457.768 where: short stacking energy: -204.438 Base-Backbone interact. energy: -0.396 local terms energy: -206.347058 where: bonds (distance) C4'-P energy: -34.666 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -55.698 Dist. restrs. and SS energy: 0.000 (S_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: 357 Temperature: 1.200000 Total energy: -626.632952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.632952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.632952 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -195.177 Base-Backbone interact. energy: 2.179 local terms energy: -203.040118 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -54.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -527.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.139331 (E_RNA) where: Base-Base interactions energy: -341.171 where: short stacking energy: -146.114 Base-Backbone interact. energy: -1.179 local terms energy: -184.788806 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -46.790 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -341.777592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.777592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.777592 (E_RNA) where: Base-Base interactions energy: -180.990 where: short stacking energy: -96.871 Base-Backbone interact. energy: 0.928 local terms energy: -161.714986 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -302.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.588289 (E_RNA) where: Base-Base interactions energy: -155.447 where: short stacking energy: -71.436 Base-Backbone interact. energy: -1.683 local terms energy: -145.458538 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -39.940 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: 3.207 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 0.900000 Total energy: -863.072166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.072166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.072166 (E_RNA) where: Base-Base interactions energy: -596.831 where: short stacking energy: -254.558 Base-Backbone interact. energy: -0.826 local terms energy: -265.415617 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -52.096 flat angles P-C4'-P energy: -44.584 tors. eta vs tors. theta energy: -74.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -788.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.050126 (E_RNA) where: Base-Base interactions energy: -543.904 where: short stacking energy: -247.689 Base-Backbone interact. energy: -1.014 local terms energy: -243.131470 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 1.000000 Total energy: -807.290442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.290442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.290442 (E_RNA) where: Base-Base interactions energy: -560.417 where: short stacking energy: -243.379 Base-Backbone interact. energy: 0.771 local terms energy: -247.644600 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -46.350 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 1.050000 Total energy: -762.174449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.174449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.174449 (E_RNA) where: Base-Base interactions energy: -510.847 where: short stacking energy: -240.359 Base-Backbone interact. energy: -1.375 local terms energy: -249.952548 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -70.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -704.388310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.388310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.388310 (E_RNA) where: Base-Base interactions energy: -467.419 where: short stacking energy: -210.740 Base-Backbone interact. energy: -1.843 local terms energy: -235.126606 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -657.757214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.757214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.757214 (E_RNA) where: Base-Base interactions energy: -450.201 where: short stacking energy: -190.413 Base-Backbone interact. energy: -0.876 local terms energy: -206.680378 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_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: 358 Temperature: 1.200000 Total energy: -618.024971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.024971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.024971 (E_RNA) where: Base-Base interactions energy: -420.441 where: short stacking energy: -178.822 Base-Backbone interact. energy: 0.776 local terms energy: -198.360202 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -562.246320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246320 (E_RNA) where: Base-Base interactions energy: -352.726 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.632 local terms energy: -208.888405 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -48.147 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -338.166237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.166237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.166237 (E_RNA) where: Base-Base interactions energy: -198.493 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.863 local terms energy: -138.810404 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -262.533255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.533255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.533255 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -62.404 Base-Backbone interact. energy: 0.207 local terms energy: -136.403527 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -1.450 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 0.900000 Total energy: -863.081657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.081657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.081657 (E_RNA) where: Base-Base interactions energy: -598.112 where: short stacking energy: -243.702 Base-Backbone interact. energy: 1.033 local terms energy: -266.002497 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -42.570 tors. eta vs tors. theta energy: -69.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -831.213346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.213346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.213346 (E_RNA) where: Base-Base interactions energy: -595.548 where: short stacking energy: -247.595 Base-Backbone interact. energy: 1.520 local terms energy: -237.185187 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -38.291 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -785.410119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.410119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.410119 (E_RNA) where: Base-Base interactions energy: -535.650 where: short stacking energy: -220.627 Base-Backbone interact. energy: -3.764 local terms energy: -245.996198 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -35.656 tors. eta vs tors. theta energy: -68.407 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 1.050000 Total energy: -748.328348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.328348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.328348 (E_RNA) where: Base-Base interactions energy: -518.260 where: short stacking energy: -248.878 Base-Backbone interact. energy: -0.672 local terms energy: -229.395702 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -693.261576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.261576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.261576 (E_RNA) where: Base-Base interactions energy: -464.300 where: short stacking energy: -225.664 Base-Backbone interact. energy: -2.667 local terms energy: -226.294572 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -49.172 flat angles P-C4'-P energy: -42.936 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.000 (S_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: 359 Temperature: 1.150000 Total energy: -653.388266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.388266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.388266 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -196.265 Base-Backbone interact. energy: -1.083 local terms energy: -220.621316 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -615.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.594819 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -191.128 Base-Backbone interact. energy: -1.601 local terms energy: -195.826190 where: bonds (distance) C4'-P energy: -38.918 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -567.789156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.789156 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.888 local terms energy: -188.881635 where: bonds (distance) C4'-P energy: -39.836 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -317.951485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.951485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.951485 (E_RNA) where: Base-Base interactions energy: -164.639 where: short stacking energy: -84.147 Base-Backbone interact. energy: 1.281 local terms energy: -154.593329 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -289.587257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.587257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.587257 (E_RNA) where: Base-Base interactions energy: -162.184 where: short stacking energy: -95.050 Base-Backbone interact. energy: -1.721 local terms energy: -125.682056 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 0.900000 Total energy: -853.144188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.144188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.144188 (E_RNA) where: Base-Base interactions energy: -597.829 where: short stacking energy: -251.259 Base-Backbone interact. energy: -0.191 local terms energy: -255.123456 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -832.328829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.328829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.328829 (E_RNA) where: Base-Base interactions energy: -585.463 where: short stacking energy: -242.655 Base-Backbone interact. energy: -0.380 local terms energy: -246.485629 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -51.153 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.000000 Total energy: -757.936946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.936946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.936946 (E_RNA) where: Base-Base interactions energy: -521.259 where: short stacking energy: -218.979 Base-Backbone interact. energy: -0.962 local terms energy: -235.715981 where: bonds (distance) C4'-P energy: -36.054 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.050000 Total energy: -729.657972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.657972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.657972 (E_RNA) where: Base-Base interactions energy: -501.681 where: short stacking energy: -211.221 Base-Backbone interact. energy: -1.813 local terms energy: -226.164157 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -57.391 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.100000 Total energy: -710.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.231136 (E_RNA) where: Base-Base interactions energy: -464.306 where: short stacking energy: -205.186 Base-Backbone interact. energy: -1.744 local terms energy: -244.180473 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -61.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -645.226917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.226917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.226917 (E_RNA) where: Base-Base interactions energy: -440.128 where: short stacking energy: -201.491 Base-Backbone interact. energy: -0.566 local terms energy: -204.533234 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.000 (S_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: 360 Temperature: 1.200000 Total energy: -581.893783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.893783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.893783 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -174.651 Base-Backbone interact. energy: -0.885 local terms energy: -193.176519 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -48.274 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -524.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694557 (E_RNA) where: Base-Base interactions energy: -340.662 where: short stacking energy: -149.178 Base-Backbone interact. energy: 0.178 local terms energy: -184.210463 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -37.052 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -323.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.199326 (E_RNA) where: Base-Base interactions energy: -169.469 where: short stacking energy: -98.748 Base-Backbone interact. energy: 2.794 local terms energy: -156.524735 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -357.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.911635 (E_RNA) where: Base-Base interactions energy: -230.732 where: short stacking energy: -118.341 Base-Backbone interact. energy: -0.034 local terms energy: -127.145737 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 0.900000 Total energy: -872.953557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.953557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.953557 (E_RNA) where: Base-Base interactions energy: -611.515 where: short stacking energy: -256.211 Base-Backbone interact. energy: 0.496 local terms energy: -261.935329 where: bonds (distance) C4'-P energy: -45.884 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -40.490 tors. eta vs tors. theta energy: -70.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -813.961779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.961779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.961779 (E_RNA) where: Base-Base interactions energy: -550.053 where: short stacking energy: -239.510 Base-Backbone interact. energy: 0.175 local terms energy: -264.083288 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -62.201 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.000000 Total energy: -768.646443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.646443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.646443 (E_RNA) where: Base-Base interactions energy: -521.255 where: short stacking energy: -226.266 Base-Backbone interact. energy: -0.442 local terms energy: -246.948690 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -51.527 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -64.763 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.050000 Total energy: -737.580347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.580347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.580347 (E_RNA) where: Base-Base interactions energy: -504.526 where: short stacking energy: -227.532 Base-Backbone interact. energy: 0.851 local terms energy: -233.904749 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.100000 Total energy: -673.175173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.175173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.175173 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -212.064 Base-Backbone interact. energy: -0.756 local terms energy: -227.232337 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.150000 Total energy: -657.231198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.231198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231198 (E_RNA) where: Base-Base interactions energy: -460.099 where: short stacking energy: -194.640 Base-Backbone interact. energy: -0.549 local terms energy: -196.582591 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.000 (S_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: 361 Temperature: 1.200000 Total energy: -593.298386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298386 (E_RNA) where: Base-Base interactions energy: -414.864 where: short stacking energy: -168.329 Base-Backbone interact. energy: -1.604 local terms energy: -176.830412 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -495.923865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.923865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.923865 (E_RNA) where: Base-Base interactions energy: -317.312 where: short stacking energy: -144.760 Base-Backbone interact. energy: -2.351 local terms energy: -176.260946 where: bonds (distance) C4'-P energy: -35.594 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -338.084859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.084859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.084859 (E_RNA) where: Base-Base interactions energy: -185.826 where: short stacking energy: -83.709 Base-Backbone interact. energy: -2.047 local terms energy: -150.211554 where: bonds (distance) C4'-P energy: -39.036 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -36.418 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -378.753710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.753710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.753710 (E_RNA) where: Base-Base interactions energy: -219.640 where: short stacking energy: -99.502 Base-Backbone interact. energy: -0.763 local terms energy: -158.351053 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -838.408743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.408743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.408743 (E_RNA) where: Base-Base interactions energy: -577.668 where: short stacking energy: -239.601 Base-Backbone interact. energy: -0.871 local terms energy: -259.869903 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -65.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -865.544085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.544085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.544085 (E_RNA) where: Base-Base interactions energy: -616.019 where: short stacking energy: -245.875 Base-Backbone interact. energy: -1.084 local terms energy: -248.440830 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -54.599 flat angles P-C4'-P energy: -41.934 tors. eta vs tors. theta energy: -71.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -763.856437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.856437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.856437 (E_RNA) where: Base-Base interactions energy: -524.818 where: short stacking energy: -222.278 Base-Backbone interact. energy: -0.992 local terms energy: -238.046524 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -63.685 Dist. restrs. and SS energy: 0.000 (S_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: 362 Temperature: 1.050000 Total energy: -756.179167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.179167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.179167 (E_RNA) where: Base-Base interactions energy: -519.478 where: short stacking energy: -229.060 Base-Backbone interact. energy: -1.653 local terms energy: -235.048904 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -48.354 flat angles P-C4'-P energy: -37.027 tors. eta vs tors. theta energy: -62.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -690.629885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.629885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.629885 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.573 local terms energy: -244.410148 where: bonds (distance) C4'-P energy: -48.040 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -63.937 Dist. restrs. and SS energy: 0.000 (S_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: 362 Temperature: 1.150000 Total energy: -647.315090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.315090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.315090 (E_RNA) where: Base-Base interactions energy: -438.478 where: short stacking energy: -198.312 Base-Backbone interact. energy: -1.215 local terms energy: -207.622371 where: bonds (distance) C4'-P energy: -38.240 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_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: 362 Temperature: 1.200000 Total energy: -594.295645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.295645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.295645 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -172.322 Base-Backbone interact. energy: -1.849 local terms energy: -187.669167 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -525.731107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.731107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.731107 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -170.521 Base-Backbone interact. energy: 1.587 local terms energy: -171.808880 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -329.105410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.105410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.105410 (E_RNA) where: Base-Base interactions energy: -178.699 where: short stacking energy: -106.814 Base-Backbone interact. energy: -1.681 local terms energy: -148.724895 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -45.826 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -318.435334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.435334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.435334 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -77.779 Base-Backbone interact. energy: 0.876 local terms energy: -137.516098 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -44.484 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -826.864342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.864342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.864342 (E_RNA) where: Base-Base interactions energy: -575.107 where: short stacking energy: -235.545 Base-Backbone interact. energy: 3.574 local terms energy: -255.331787 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -783.455014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.455014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.455014 (E_RNA) where: Base-Base interactions energy: -538.554 where: short stacking energy: -234.194 Base-Backbone interact. energy: -0.358 local terms energy: -244.542707 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -835.785161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.785161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.785161 (E_RNA) where: Base-Base interactions energy: -578.672 where: short stacking energy: -244.303 Base-Backbone interact. energy: -0.534 local terms energy: -256.578975 where: bonds (distance) C4'-P energy: -48.023 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -711.564322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.564322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.564322 (E_RNA) where: Base-Base interactions energy: -490.176 where: short stacking energy: -214.902 Base-Backbone interact. energy: -2.861 local terms energy: -218.527370 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 0.000 (S_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: 363 Temperature: 1.100000 Total energy: -673.320465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.320465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.320465 (E_RNA) where: Base-Base interactions energy: -441.252 where: short stacking energy: -221.977 Base-Backbone interact. energy: 2.447 local terms energy: -234.515104 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -50.426 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -58.728 Dist. restrs. and SS energy: 0.000 (S_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: 363 Temperature: 1.150000 Total energy: -632.227992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.227992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.227992 (E_RNA) where: Base-Base interactions energy: -420.543 where: short stacking energy: -187.991 Base-Backbone interact. energy: 0.198 local terms energy: -211.882326 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -35.632 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -57.121 Dist. restrs. and SS energy: 0.000 (S_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: 363 Temperature: 1.200000 Total energy: -602.542934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.542934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.542934 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -183.201 Base-Backbone interact. energy: 0.408 local terms energy: -190.526393 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -34.381 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -579.638304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638304 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.778 local terms energy: -209.439443 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -47.332 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -341.780168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.780168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.780168 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -96.161 Base-Backbone interact. energy: -0.003 local terms energy: -155.813010 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -307.243576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243576 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -93.995 Base-Backbone interact. energy: 0.321 local terms energy: -153.407078 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -795.282205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.282205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.282205 (E_RNA) where: Base-Base interactions energy: -530.097 where: short stacking energy: -230.382 Base-Backbone interact. energy: -1.145 local terms energy: -264.040448 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -58.065 flat angles P-C4'-P energy: -40.798 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -814.733820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.733820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.733820 (E_RNA) where: Base-Base interactions energy: -558.197 where: short stacking energy: -231.857 Base-Backbone interact. energy: 0.132 local terms energy: -256.669299 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -39.893 tors. eta vs tors. theta energy: -69.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -829.219964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.219964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.219964 (E_RNA) where: Base-Base interactions energy: -583.670 where: short stacking energy: -238.540 Base-Backbone interact. energy: -1.822 local terms energy: -243.727736 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -49.099 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -37.895 tors. eta vs tors. theta energy: -73.092 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.050000 Total energy: -740.633577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.633577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.633577 (E_RNA) where: Base-Base interactions energy: -513.684 where: short stacking energy: -230.158 Base-Backbone interact. energy: -0.509 local terms energy: -226.439850 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -50.678 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -59.473 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.100000 Total energy: -685.429274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.429274 (E_RNA) where: Base-Base interactions energy: -453.657 where: short stacking energy: -212.488 Base-Backbone interact. energy: -1.487 local terms energy: -230.285419 where: bonds (distance) C4'-P energy: -50.085 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.150000 Total energy: -642.605863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.605863 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -185.454 Base-Backbone interact. energy: -0.825 local terms energy: -206.386710 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_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: 364 Temperature: 1.200000 Total energy: -634.322761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.322761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.322761 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -183.047 Base-Backbone interact. energy: -0.123 local terms energy: -210.427555 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -30.355 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -570.956771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956771 (E_RNA) where: Base-Base interactions energy: -378.948 where: short stacking energy: -171.056 Base-Backbone interact. energy: -1.250 local terms energy: -190.758551 where: bonds (distance) C4'-P energy: -37.319 bonds (distance) P-C4' energy: -38.094 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -326.689205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.689205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.689205 (E_RNA) where: Base-Base interactions energy: -160.197 where: short stacking energy: -90.837 Base-Backbone interact. energy: -0.684 local terms energy: -165.808568 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -348.190137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.190137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.190137 (E_RNA) where: Base-Base interactions energy: -193.380 where: short stacking energy: -110.270 Base-Backbone interact. energy: 0.560 local terms energy: -155.370366 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -799.174810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.174810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.174810 (E_RNA) where: Base-Base interactions energy: -548.537 where: short stacking energy: -242.215 Base-Backbone interact. energy: -0.770 local terms energy: -249.868585 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -63.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -815.207404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.207404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.207404 (E_RNA) where: Base-Base interactions energy: -567.047 where: short stacking energy: -253.746 Base-Backbone interact. energy: 0.742 local terms energy: -248.902645 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -71.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -807.013253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.013253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.013253 (E_RNA) where: Base-Base interactions energy: -565.095 where: short stacking energy: -222.220 Base-Backbone interact. energy: -0.401 local terms energy: -241.517058 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -65.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -704.558947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.558947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.558947 (E_RNA) where: Base-Base interactions energy: -467.919 where: short stacking energy: -211.620 Base-Backbone interact. energy: -0.026 local terms energy: -236.613976 where: bonds (distance) C4'-P energy: -51.357 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -34.230 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 0.000 (S_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: 365 Temperature: 1.100000 Total energy: -705.763895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.763895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.763895 (E_RNA) where: Base-Base interactions energy: -489.644 where: short stacking energy: -217.071 Base-Backbone interact. energy: 3.136 local terms energy: -219.256287 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -58.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -636.875103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.875103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875103 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -190.893 Base-Backbone interact. energy: -1.368 local terms energy: -202.634480 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -630.753368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.753368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.753368 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.329 local terms energy: -198.598541 where: bonds (distance) C4'-P energy: -36.430 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -54.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -519.969386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.969386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.969386 (E_RNA) where: Base-Base interactions energy: -329.918 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.704 local terms energy: -189.347671 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -310.611776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.611776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.611776 (E_RNA) where: Base-Base interactions energy: -139.914 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.754 local terms energy: -169.943003 where: bonds (distance) C4'-P energy: -44.922 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -325.054032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.054032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.054032 (E_RNA) where: Base-Base interactions energy: -185.016 where: short stacking energy: -88.458 Base-Backbone interact. energy: 1.099 local terms energy: -141.137310 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -14.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -834.468398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.468398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.468398 (E_RNA) where: Base-Base interactions energy: -575.919 where: short stacking energy: -247.963 Base-Backbone interact. energy: -1.562 local terms energy: -256.986891 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -771.553533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.553533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.553533 (E_RNA) where: Base-Base interactions energy: -529.920 where: short stacking energy: -215.455 Base-Backbone interact. energy: -1.291 local terms energy: -240.341859 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -813.968496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.968496 (E_RNA) where: Base-Base interactions energy: -561.763 where: short stacking energy: -232.559 Base-Backbone interact. energy: -1.113 local terms energy: -251.091928 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -50.775 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -40.501 tors. eta vs tors. theta energy: -66.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -705.621795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.621795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.621795 (E_RNA) where: Base-Base interactions energy: -478.868 where: short stacking energy: -216.679 Base-Backbone interact. energy: -1.831 local terms energy: -224.923258 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -52.837 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -61.473 Dist. restrs. and SS energy: 0.000 (S_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: 366 Temperature: 1.100000 Total energy: -742.176588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.176588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.176588 (E_RNA) where: Base-Base interactions energy: -532.809 where: short stacking energy: -222.694 Base-Backbone interact. energy: -0.473 local terms energy: -208.894482 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -55.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -611.892708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892708 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -181.088 Base-Backbone interact. energy: -0.717 local terms energy: -201.986029 where: bonds (distance) C4'-P energy: -42.662 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -48.311 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -649.529597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.529597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.529597 (E_RNA) where: Base-Base interactions energy: -452.233 where: short stacking energy: -191.454 Base-Backbone interact. energy: -1.433 local terms energy: -195.863451 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -38.821 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -56.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -527.463922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.463922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463922 (E_RNA) where: Base-Base interactions energy: -343.259 where: short stacking energy: -145.810 Base-Backbone interact. energy: -1.263 local terms energy: -182.941413 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -52.489 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -344.341138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.341138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.341138 (E_RNA) where: Base-Base interactions energy: -183.634 where: short stacking energy: -95.648 Base-Backbone interact. energy: -0.539 local terms energy: -160.168995 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -318.393215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.393215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.393215 (E_RNA) where: Base-Base interactions energy: -164.118 where: short stacking energy: -86.508 Base-Backbone interact. energy: -0.729 local terms energy: -153.546312 where: bonds (distance) C4'-P energy: -41.859 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -828.179230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.179230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.179230 (E_RNA) where: Base-Base interactions energy: -585.082 where: short stacking energy: -242.523 Base-Backbone interact. energy: -1.344 local terms energy: -241.753423 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -66.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -842.716735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.716735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.716735 (E_RNA) where: Base-Base interactions energy: -599.030 where: short stacking energy: -241.774 Base-Backbone interact. energy: -0.660 local terms energy: -243.026721 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -52.222 flat angles P-C4'-P energy: -36.543 tors. eta vs tors. theta energy: -70.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -781.824128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.824128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.824128 (E_RNA) where: Base-Base interactions energy: -539.017 where: short stacking energy: -235.116 Base-Backbone interact. energy: -0.792 local terms energy: -242.014667 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -69.964 Dist. restrs. and SS energy: 0.000 (S_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: 367 Temperature: 1.050000 Total energy: -747.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.040169 (E_RNA) where: Base-Base interactions energy: -507.015 where: short stacking energy: -225.541 Base-Backbone interact. energy: -1.866 local terms energy: -238.158534 where: bonds (distance) C4'-P energy: -51.154 bonds (distance) P-C4' energy: -39.429 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -68.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -694.418425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.418425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.418425 (E_RNA) where: Base-Base interactions energy: -469.074 where: short stacking energy: -215.015 Base-Backbone interact. energy: -1.348 local terms energy: -223.996137 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -689.842741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.842741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.842741 (E_RNA) where: Base-Base interactions energy: -466.974 where: short stacking energy: -199.069 Base-Backbone interact. energy: -0.641 local terms energy: -222.227815 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.000 (S_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: 367 Temperature: 1.200000 Total energy: -581.443416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.443416 (E_RNA) where: Base-Base interactions energy: -383.870 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.794 local terms energy: -196.779401 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -46.230 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -501.388581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.388581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388581 (E_RNA) where: Base-Base interactions energy: -327.279 where: short stacking energy: -139.389 Base-Backbone interact. energy: 1.164 local terms energy: -175.273957 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -54.150 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -321.002810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.002810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.002810 (E_RNA) where: Base-Base interactions energy: -163.790 where: short stacking energy: -96.085 Base-Backbone interact. energy: -0.770 local terms energy: -156.443079 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -308.427332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.427332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.427332 (E_RNA) where: Base-Base interactions energy: -151.328 where: short stacking energy: -91.467 Base-Backbone interact. energy: -2.237 local terms energy: -154.862260 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_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: 368 Temperature: 0.900000 Total energy: -867.400255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.400255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.400255 (E_RNA) where: Base-Base interactions energy: -598.443 where: short stacking energy: -254.851 Base-Backbone interact. energy: -3.047 local terms energy: -265.910345 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -51.823 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -810.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.639383 (E_RNA) where: Base-Base interactions energy: -566.652 where: short stacking energy: -251.450 Base-Backbone interact. energy: -2.403 local terms energy: -241.584182 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -54.763 flat angles P-C4'-P energy: -37.991 tors. eta vs tors. theta energy: -62.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -772.139626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.139626 (E_RNA) where: Base-Base interactions energy: -522.561 where: short stacking energy: -222.546 Base-Backbone interact. energy: -1.119 local terms energy: -248.459603 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -750.333921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.333921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.333921 (E_RNA) where: Base-Base interactions energy: -518.134 where: short stacking energy: -225.729 Base-Backbone interact. energy: -0.845 local terms energy: -231.354263 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -59.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -710.406262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.406262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.406262 (E_RNA) where: Base-Base interactions energy: -472.751 where: short stacking energy: -219.125 Base-Backbone interact. energy: -1.762 local terms energy: -235.893629 where: bonds (distance) C4'-P energy: -37.810 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -50.837 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -673.193710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.193710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.193710 (E_RNA) where: Base-Base interactions energy: -457.328 where: short stacking energy: -215.839 Base-Backbone interact. energy: 1.469 local terms energy: -217.334797 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -56.874 Dist. restrs. and SS energy: 0.000 (S_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: 368 Temperature: 1.200000 Total energy: -566.475867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.475867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.475867 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -163.083 Base-Backbone interact. energy: -1.850 local terms energy: -195.715753 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -505.538278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538278 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -126.076 Base-Backbone interact. energy: -1.052 local terms energy: -187.981982 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -22.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -315.752070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.752070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.752070 (E_RNA) where: Base-Base interactions energy: -164.130 where: short stacking energy: -79.978 Base-Backbone interact. energy: 5.967 local terms energy: -157.589418 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -45.805 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -299.517351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.517351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.517351 (E_RNA) where: Base-Base interactions energy: -152.621 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.415 local terms energy: -146.481397 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -15.399 Dist. restrs. and SS energy: 0.000 (S_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: 369 Temperature: 0.900000 Total energy: -873.670378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.670378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.670378 (E_RNA) where: Base-Base interactions energy: -612.647 where: short stacking energy: -260.969 Base-Backbone interact. energy: -0.874 local terms energy: -260.149317 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -55.609 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -800.726336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.726336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.726336 (E_RNA) where: Base-Base interactions energy: -558.735 where: short stacking energy: -254.725 Base-Backbone interact. energy: -0.284 local terms energy: -241.707599 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -49.690 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -31.376 tors. eta vs tors. theta energy: -67.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -773.023096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.023096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.023096 (E_RNA) where: Base-Base interactions energy: -535.286 where: short stacking energy: -222.587 Base-Backbone interact. energy: 1.386 local terms energy: -239.123308 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -58.425 Dist. restrs. and SS energy: 0.000 (S_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: 369 Temperature: 1.050000 Total energy: -774.047917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.047917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.047917 (E_RNA) where: Base-Base interactions energy: -524.907 where: short stacking energy: -239.910 Base-Backbone interact. energy: -0.984 local terms energy: -248.156708 where: bonds (distance) C4'-P energy: -46.513 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -35.371 tors. eta vs tors. theta energy: -68.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -696.818343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.818343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.818343 (E_RNA) where: Base-Base interactions energy: -467.207 where: short stacking energy: -205.503 Base-Backbone interact. energy: -0.440 local terms energy: -229.171475 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_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: 369 Temperature: 1.150000 Total energy: -589.909024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.909024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.909024 (E_RNA) where: Base-Base interactions energy: -389.986 where: short stacking energy: -168.500 Base-Backbone interact. energy: -1.854 local terms energy: -198.069312 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_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: 369 Temperature: 1.200000 Total energy: -586.495535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.495535 (E_RNA) where: Base-Base interactions energy: -395.690 where: short stacking energy: -174.564 Base-Backbone interact. energy: 0.445 local terms energy: -191.249987 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -493.724027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.724027 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -143.858 Base-Backbone interact. energy: -1.314 local terms energy: -173.209865 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -298.200552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.200552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.200552 (E_RNA) where: Base-Base interactions energy: -147.659 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.058 local terms energy: -150.483840 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -334.088493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.088493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.088493 (E_RNA) where: Base-Base interactions energy: -196.343 where: short stacking energy: -102.893 Base-Backbone interact. energy: -0.543 local terms energy: -137.202303 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -854.615686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.615686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.615686 (E_RNA) where: Base-Base interactions energy: -588.525 where: short stacking energy: -248.392 Base-Backbone interact. energy: -1.041 local terms energy: -265.049820 where: bonds (distance) C4'-P energy: -48.976 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -40.003 tors. eta vs tors. theta energy: -75.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -798.779476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.779476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.779476 (E_RNA) where: Base-Base interactions energy: -555.048 where: short stacking energy: -244.739 Base-Backbone interact. energy: -1.176 local terms energy: -242.555054 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -65.336 Dist. restrs. and SS energy: 0.000 (S_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: 370 Temperature: 1.000000 Total energy: -780.756367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.756367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.756367 (E_RNA) where: Base-Base interactions energy: -541.893 where: short stacking energy: -206.487 Base-Backbone interact. energy: -0.494 local terms energy: -238.369220 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -63.454 Dist. restrs. and SS energy: 0.000 (S_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: 370 Temperature: 1.050000 Total energy: -761.605051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.605051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.605051 (E_RNA) where: Base-Base interactions energy: -505.128 where: short stacking energy: -231.508 Base-Backbone interact. energy: -0.666 local terms energy: -255.810712 where: bonds (distance) C4'-P energy: -48.251 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -736.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.870676 (E_RNA) where: Base-Base interactions energy: -502.542 where: short stacking energy: -227.871 Base-Backbone interact. energy: -0.535 local terms energy: -233.794038 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -42.202 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -62.946 Dist. restrs. and SS energy: 0.000 (S_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: 370 Temperature: 1.150000 Total energy: -606.172325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172325 (E_RNA) where: Base-Base interactions energy: -400.134 where: short stacking energy: -178.643 Base-Backbone interact. energy: -0.889 local terms energy: -205.149389 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.000 (S_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: 370 Temperature: 1.200000 Total energy: -589.738554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.738554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738554 (E_RNA) where: Base-Base interactions energy: -384.745 where: short stacking energy: -160.888 Base-Backbone interact. energy: -1.254 local terms energy: -203.739438 where: bonds (distance) C4'-P energy: -50.024 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -443.242743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.242743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.242743 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -123.914 Base-Backbone interact. energy: -1.647 local terms energy: -168.809043 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -342.379988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.379988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.379988 (E_RNA) where: Base-Base interactions energy: -190.913 where: short stacking energy: -90.758 Base-Backbone interact. energy: -1.953 local terms energy: -149.513655 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -307.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340536 (E_RNA) where: Base-Base interactions energy: -157.312 where: short stacking energy: -96.081 Base-Backbone interact. energy: -0.545 local terms energy: -149.484254 where: bonds (distance) C4'-P energy: -40.681 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -852.003237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.003237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.003237 (E_RNA) where: Base-Base interactions energy: -594.517 where: short stacking energy: -245.383 Base-Backbone interact. energy: -1.233 local terms energy: -256.253608 where: bonds (distance) C4'-P energy: -48.922 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -70.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -805.604139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.604139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.604139 (E_RNA) where: Base-Base interactions energy: -562.384 where: short stacking energy: -237.293 Base-Backbone interact. energy: -0.670 local terms energy: -242.550192 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.000 (S_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: 371 Temperature: 1.000000 Total energy: -747.263703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.263703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.263703 (E_RNA) where: Base-Base interactions energy: -513.144 where: short stacking energy: -217.011 Base-Backbone interact. energy: -4.372 local terms energy: -229.747591 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -58.213 Dist. restrs. and SS energy: 0.000 (S_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: 371 Temperature: 1.050000 Total energy: -738.900455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.900455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.900455 (E_RNA) where: Base-Base interactions energy: -504.970 where: short stacking energy: -211.295 Base-Backbone interact. energy: -0.495 local terms energy: -233.435600 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -52.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -719.109890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.109890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.109890 (E_RNA) where: Base-Base interactions energy: -494.750 where: short stacking energy: -205.960 Base-Backbone interact. energy: -0.387 local terms energy: -223.972058 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -44.818 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -34.966 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -640.723676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.723676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.723676 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -206.996 Base-Backbone interact. energy: 0.252 local terms energy: -206.148100 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -556.016113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.016113 (E_RNA) where: Base-Base interactions energy: -362.788 where: short stacking energy: -155.760 Base-Backbone interact. energy: -1.923 local terms energy: -191.304518 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -29.869 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -405.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.047844 (E_RNA) where: Base-Base interactions energy: -236.758 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.482 local terms energy: -167.807533 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -346.163429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.163429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.163429 (E_RNA) where: Base-Base interactions energy: -191.547 where: short stacking energy: -98.155 Base-Backbone interact. energy: -1.081 local terms energy: -153.535707 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -11.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -266.953461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.953461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.953461 (E_RNA) where: Base-Base interactions energy: -127.360 where: short stacking energy: -75.763 Base-Backbone interact. energy: 2.842 local terms energy: -142.435302 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -47.453 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 0.900000 Total energy: -866.611483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.611483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.611483 (E_RNA) where: Base-Base interactions energy: -600.416 where: short stacking energy: -265.030 Base-Backbone interact. energy: -0.531 local terms energy: -265.664517 where: bonds (distance) C4'-P energy: -48.347 bonds (distance) P-C4' energy: -45.202 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -31.312 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 0.950000 Total energy: -791.214447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.214447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.214447 (E_RNA) where: Base-Base interactions energy: -548.252 where: short stacking energy: -231.596 Base-Backbone interact. energy: -2.083 local terms energy: -240.878779 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -58.151 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 1.000000 Total energy: -764.493886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.493886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.493886 (E_RNA) where: Base-Base interactions energy: -508.555 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.286 local terms energy: -255.652732 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -56.580 flat angles P-C4'-P energy: -38.950 tors. eta vs tors. theta energy: -67.568 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 1.050000 Total energy: -736.494934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.494934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.494934 (E_RNA) where: Base-Base interactions energy: -505.017 where: short stacking energy: -228.944 Base-Backbone interact. energy: -0.191 local terms energy: -231.286633 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -47.123 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -61.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -705.445698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.445698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.445698 (E_RNA) where: Base-Base interactions energy: -483.301 where: short stacking energy: -212.986 Base-Backbone interact. energy: -1.133 local terms energy: -221.012391 where: bonds (distance) C4'-P energy: -35.435 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -57.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -624.548141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.548141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.548141 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -176.679 Base-Backbone interact. energy: -0.378 local terms energy: -213.693848 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -29.684 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_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: 372 Temperature: 1.200000 Total energy: -543.147471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.147471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147471 (E_RNA) where: Base-Base interactions energy: -361.003 where: short stacking energy: -138.442 Base-Backbone interact. energy: -0.359 local terms energy: -181.785685 where: bonds (distance) C4'-P energy: -43.164 bonds (distance) P-C4' energy: -45.790 flat angles C4'-P-C4' energy: -38.483 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -411.602880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.602880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.602880 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -130.052 Base-Backbone interact. energy: -1.391 local terms energy: -159.237837 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -38.539 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -330.787800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.787800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.787800 (E_RNA) where: Base-Base interactions energy: -169.538 where: short stacking energy: -113.833 Base-Backbone interact. energy: -2.208 local terms energy: -159.041167 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -279.409552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.409552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.409552 (E_RNA) where: Base-Base interactions energy: -135.878 where: short stacking energy: -70.242 Base-Backbone interact. energy: -2.090 local terms energy: -141.441841 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -37.885 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: 3.240 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 0.900000 Total energy: -873.145479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.145479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.145479 (E_RNA) where: Base-Base interactions energy: -602.549 where: short stacking energy: -245.230 Base-Backbone interact. energy: -0.310 local terms energy: -270.286425 where: bonds (distance) C4'-P energy: -53.344 bonds (distance) P-C4' energy: -51.497 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -40.920 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 0.950000 Total energy: -798.664638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.664638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.664638 (E_RNA) where: Base-Base interactions energy: -550.356 where: short stacking energy: -225.050 Base-Backbone interact. energy: -1.540 local terms energy: -246.768573 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -53.679 flat angles C4'-P-C4' energy: -55.001 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -63.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -773.366710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.366710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.366710 (E_RNA) where: Base-Base interactions energy: -520.342 where: short stacking energy: -241.232 Base-Backbone interact. energy: -0.747 local terms energy: -252.277603 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -46.683 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -66.625 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.050000 Total energy: -751.041813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.041813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.041813 (E_RNA) where: Base-Base interactions energy: -525.412 where: short stacking energy: -228.138 Base-Backbone interact. energy: -1.942 local terms energy: -223.688226 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -710.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.126618 (E_RNA) where: Base-Base interactions energy: -477.716 where: short stacking energy: -211.819 Base-Backbone interact. energy: -0.617 local terms energy: -231.793406 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -30.767 tors. eta vs tors. theta energy: -61.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -630.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.800303 (E_RNA) where: Base-Base interactions energy: -430.065 where: short stacking energy: -194.322 Base-Backbone interact. energy: -0.033 local terms energy: -200.702748 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -46.901 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.000 (S_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: 373 Temperature: 1.200000 Total energy: -587.376290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.376290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.376290 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -175.972 Base-Backbone interact. energy: -0.973 local terms energy: -176.972306 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -46.502 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -420.103046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.103046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.103046 (E_RNA) where: Base-Base interactions energy: -252.652 where: short stacking energy: -127.919 Base-Backbone interact. energy: 0.500 local terms energy: -167.950627 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -314.631968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.631968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.631968 (E_RNA) where: Base-Base interactions energy: -164.110 where: short stacking energy: -97.612 Base-Backbone interact. energy: -0.284 local terms energy: -150.238081 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -27.779 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -316.966646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.966646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.966646 (E_RNA) where: Base-Base interactions energy: -157.562 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.457 local terms energy: -158.947966 where: bonds (distance) C4'-P energy: -41.910 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -36.630 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -850.424569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.424569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.424569 (E_RNA) where: Base-Base interactions energy: -590.940 where: short stacking energy: -242.666 Base-Backbone interact. energy: -1.367 local terms energy: -258.117975 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -41.522 tors. eta vs tors. theta energy: -73.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -799.931890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.931890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.931890 (E_RNA) where: Base-Base interactions energy: -555.248 where: short stacking energy: -240.418 Base-Backbone interact. energy: -2.656 local terms energy: -242.027972 where: bonds (distance) C4'-P energy: -42.733 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -66.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -771.153334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.153334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.153334 (E_RNA) where: Base-Base interactions energy: -523.242 where: short stacking energy: -227.226 Base-Backbone interact. energy: -0.824 local terms energy: -247.087466 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -49.565 flat angles P-C4'-P energy: -38.589 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -728.032160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.032160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.032160 (E_RNA) where: Base-Base interactions energy: -499.433 where: short stacking energy: -204.785 Base-Backbone interact. energy: -0.310 local terms energy: -228.289237 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.000 (S_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: 374 Temperature: 1.100000 Total energy: -649.603540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.603540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.603540 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.893 local terms energy: -213.741432 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -699.057053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.057053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.057053 (E_RNA) where: Base-Base interactions energy: -475.184 where: short stacking energy: -202.165 Base-Backbone interact. energy: -0.146 local terms energy: -223.727343 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_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: 374 Temperature: 1.200000 Total energy: -605.452529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.452529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.452529 (E_RNA) where: Base-Base interactions energy: -398.447 where: short stacking energy: -171.433 Base-Backbone interact. energy: -1.607 local terms energy: -205.398546 where: bonds (distance) C4'-P energy: -49.042 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -433.491328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.491328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.491328 (E_RNA) where: Base-Base interactions energy: -267.556 where: short stacking energy: -124.103 Base-Backbone interact. energy: 0.813 local terms energy: -166.748648 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -31.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -317.808189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.808189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808189 (E_RNA) where: Base-Base interactions energy: -157.140 where: short stacking energy: -82.143 Base-Backbone interact. energy: 0.632 local terms energy: -161.300819 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -53.632 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -10.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -285.088279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.088279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.088279 (E_RNA) where: Base-Base interactions energy: -139.211 where: short stacking energy: -79.942 Base-Backbone interact. energy: -1.586 local terms energy: -144.290831 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -855.683666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.683666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.683666 (E_RNA) where: Base-Base interactions energy: -596.405 where: short stacking energy: -248.783 Base-Backbone interact. energy: -1.585 local terms energy: -257.693810 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -42.253 tors. eta vs tors. theta energy: -67.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -793.908155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.908155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.908155 (E_RNA) where: Base-Base interactions energy: -546.913 where: short stacking energy: -233.520 Base-Backbone interact. energy: -0.128 local terms energy: -246.867286 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -56.353 flat angles P-C4'-P energy: -40.649 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -787.658530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.658530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.658530 (E_RNA) where: Base-Base interactions energy: -533.277 where: short stacking energy: -247.136 Base-Backbone interact. energy: -0.275 local terms energy: -254.106708 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -75.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -729.926775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.926775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.926775 (E_RNA) where: Base-Base interactions energy: -493.241 where: short stacking energy: -225.595 Base-Backbone interact. energy: -0.439 local terms energy: -236.246860 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -61.601 Dist. restrs. and SS energy: 0.000 (S_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: 375 Temperature: 1.100000 Total energy: -675.455269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.455269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.455269 (E_RNA) where: Base-Base interactions energy: -457.441 where: short stacking energy: -212.929 Base-Backbone interact. energy: -0.353 local terms energy: -217.660837 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -34.952 tors. eta vs tors. theta energy: -54.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -720.963850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.963850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.963850 (E_RNA) where: Base-Base interactions energy: -490.799 where: short stacking energy: -205.001 Base-Backbone interact. energy: 0.748 local terms energy: -230.913107 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -56.944 Dist. restrs. and SS energy: 0.000 (S_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: 375 Temperature: 1.200000 Total energy: -652.196739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.196739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.196739 (E_RNA) where: Base-Base interactions energy: -460.371 where: short stacking energy: -186.279 Base-Backbone interact. energy: -2.065 local terms energy: -189.760039 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -39.453 flat angles C4'-P-C4' energy: -53.717 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -425.667731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.667731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.667731 (E_RNA) where: Base-Base interactions energy: -257.660 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.684 local terms energy: -167.324478 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -38.602 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -334.277908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.277908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.277908 (E_RNA) where: Base-Base interactions energy: -179.750 where: short stacking energy: -101.131 Base-Backbone interact. energy: -1.124 local terms energy: -153.404019 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -11.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -281.771624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.771624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.771624 (E_RNA) where: Base-Base interactions energy: -142.500 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.281 local terms energy: -138.990737 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 0.900000 Total energy: -863.002684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.002684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.002684 (E_RNA) where: Base-Base interactions energy: -609.108 where: short stacking energy: -251.429 Base-Backbone interact. energy: -1.105 local terms energy: -252.789790 where: bonds (distance) C4'-P energy: -53.966 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -72.765 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 0.950000 Total energy: -800.119109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.119109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.119109 (E_RNA) where: Base-Base interactions energy: -550.939 where: short stacking energy: -243.822 Base-Backbone interact. energy: -1.401 local terms energy: -247.778496 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -50.801 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -35.165 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -775.884255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.884255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.884255 (E_RNA) where: Base-Base interactions energy: -530.054 where: short stacking energy: -233.560 Base-Backbone interact. energy: -1.429 local terms energy: -244.400802 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -38.235 tors. eta vs tors. theta energy: -66.302 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 1.050000 Total energy: -726.048202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.048202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.048202 (E_RNA) where: Base-Base interactions energy: -494.878 where: short stacking energy: -220.878 Base-Backbone interact. energy: -0.131 local terms energy: -231.038620 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -721.318739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.318739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.318739 (E_RNA) where: Base-Base interactions energy: -487.883 where: short stacking energy: -213.720 Base-Backbone interact. energy: -0.633 local terms energy: -232.803238 where: bonds (distance) C4'-P energy: -49.132 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -54.302 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -62.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -641.009646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.009646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.009646 (E_RNA) where: Base-Base interactions energy: -422.159 where: short stacking energy: -201.216 Base-Backbone interact. energy: -0.979 local terms energy: -217.872037 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.000 (S_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: 376 Temperature: 1.200000 Total energy: -653.212902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.212902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.212902 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -180.506 Base-Backbone interact. energy: -3.125 local terms energy: -208.455179 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -48.706 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -424.409523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.409523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.409523 (E_RNA) where: Base-Base interactions energy: -264.263 where: short stacking energy: -132.980 Base-Backbone interact. energy: -0.300 local terms energy: -159.846300 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -39.612 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -31.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -308.169266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.169266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.169266 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -103.378 Base-Backbone interact. energy: 0.379 local terms energy: -146.094517 where: bonds (distance) C4'-P energy: -35.205 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -13.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -297.444222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.444222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.444222 (E_RNA) where: Base-Base interactions energy: -146.855 where: short stacking energy: -76.423 Base-Backbone interact. energy: -1.208 local terms energy: -149.381667 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -10.542 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 0.900000 Total energy: -855.400561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.400561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.400561 (E_RNA) where: Base-Base interactions energy: -604.366 where: short stacking energy: -240.093 Base-Backbone interact. energy: -1.338 local terms energy: -249.696782 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -67.682 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 0.950000 Total energy: -797.895673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.895673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.895673 (E_RNA) where: Base-Base interactions energy: -547.855 where: short stacking energy: -235.345 Base-Backbone interact. energy: -1.340 local terms energy: -248.700950 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.000000 Total energy: -758.201443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.201443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.201443 (E_RNA) where: Base-Base interactions energy: -517.988 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.372 local terms energy: -239.840603 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.050000 Total energy: -734.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.350917 (E_RNA) where: Base-Base interactions energy: -491.356 where: short stacking energy: -204.942 Base-Backbone interact. energy: -0.842 local terms energy: -242.153006 where: bonds (distance) C4'-P energy: -48.999 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -63.520 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.100000 Total energy: -727.520892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.520892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.520892 (E_RNA) where: Base-Base interactions energy: -511.944 where: short stacking energy: -235.501 Base-Backbone interact. energy: -2.104 local terms energy: -213.472585 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -62.176 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.150000 Total energy: -669.098769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.098769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.098769 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -189.253 Base-Backbone interact. energy: -3.693 local terms energy: -230.605124 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -35.961 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -62.521 Dist. restrs. and SS energy: 0.000 (S_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: 377 Temperature: 1.200000 Total energy: -617.965692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.965692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.965692 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -190.513 Base-Backbone interact. energy: 0.506 local terms energy: -188.479033 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -431.154211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.154211 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -120.697 Base-Backbone interact. energy: 0.132 local terms energy: -158.597735 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -17.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -308.464419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.464419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.464419 (E_RNA) where: Base-Base interactions energy: -158.238 where: short stacking energy: -84.846 Base-Backbone interact. energy: 2.314 local terms energy: -152.540012 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -49.997 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -280.843791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.843791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.843791 (E_RNA) where: Base-Base interactions energy: -141.508 where: short stacking energy: -65.436 Base-Backbone interact. energy: -0.427 local terms energy: -138.908528 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -49.476 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -1.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -869.254534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.254534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.254534 (E_RNA) where: Base-Base interactions energy: -597.956 where: short stacking energy: -258.201 Base-Backbone interact. energy: -1.572 local terms energy: -269.726784 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -49.231 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -78.521 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 0.950000 Total energy: -787.618105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.618105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.618105 (E_RNA) where: Base-Base interactions energy: -531.209 where: short stacking energy: -233.504 Base-Backbone interact. energy: -0.907 local terms energy: -255.502591 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -55.748 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -67.252 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.000000 Total energy: -756.551015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.551015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.551015 (E_RNA) where: Base-Base interactions energy: -521.383 where: short stacking energy: -217.988 Base-Backbone interact. energy: -0.398 local terms energy: -234.770638 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -55.626 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -59.497 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.050000 Total energy: -741.635958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.635958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.635958 (E_RNA) where: Base-Base interactions energy: -503.551 where: short stacking energy: -216.585 Base-Backbone interact. energy: -2.475 local terms energy: -235.610746 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -67.559 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.100000 Total energy: -709.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.762985 (E_RNA) where: Base-Base interactions energy: -472.652 where: short stacking energy: -215.286 Base-Backbone interact. energy: -1.540 local terms energy: -235.571267 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -29.031 tors. eta vs tors. theta energy: -60.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -638.237679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.237679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.237679 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -188.076 Base-Backbone interact. energy: 2.846 local terms energy: -216.013990 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.000 (S_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: 378 Temperature: 1.200000 Total energy: -574.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169612 (E_RNA) where: Base-Base interactions energy: -378.264 where: short stacking energy: -165.585 Base-Backbone interact. energy: -1.822 local terms energy: -194.083756 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -391.415451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.415451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.415451 (E_RNA) where: Base-Base interactions energy: -250.152 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.805 local terms energy: -140.458046 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -35.356 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -295.696183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.696183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.696183 (E_RNA) where: Base-Base interactions energy: -114.545 where: short stacking energy: -62.952 Base-Backbone interact. energy: -1.510 local terms energy: -179.641055 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -326.816363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.816363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.816363 (E_RNA) where: Base-Base interactions energy: -180.193 where: short stacking energy: -80.331 Base-Backbone interact. energy: 2.683 local terms energy: -149.306863 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -11.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -852.072489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.072489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.072489 (E_RNA) where: Base-Base interactions energy: -589.493 where: short stacking energy: -251.427 Base-Backbone interact. energy: -1.073 local terms energy: -261.505794 where: bonds (distance) C4'-P energy: -50.956 bonds (distance) P-C4' energy: -48.984 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -74.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -772.203768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.203768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.203768 (E_RNA) where: Base-Base interactions energy: -510.865 where: short stacking energy: -219.889 Base-Backbone interact. energy: -1.875 local terms energy: -259.464478 where: bonds (distance) C4'-P energy: -50.347 bonds (distance) P-C4' energy: -54.465 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -60.189 Dist. restrs. and SS energy: 0.000 (S_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: 379 Temperature: 1.000000 Total energy: -767.247198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.247198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.247198 (E_RNA) where: Base-Base interactions energy: -532.691 where: short stacking energy: -225.930 Base-Backbone interact. energy: -2.696 local terms energy: -231.859652 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -54.688 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -755.023973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.023973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.023973 (E_RNA) where: Base-Base interactions energy: -511.054 where: short stacking energy: -217.157 Base-Backbone interact. energy: -0.061 local terms energy: -243.909019 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -70.251 Dist. restrs. and SS energy: 0.000 (S_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: 379 Temperature: 1.100000 Total energy: -732.425080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.425080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.425080 (E_RNA) where: Base-Base interactions energy: -508.411 where: short stacking energy: -222.429 Base-Backbone interact. energy: 0.070 local terms energy: -224.084835 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -66.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -666.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.895690 (E_RNA) where: Base-Base interactions energy: -451.151 where: short stacking energy: -192.116 Base-Backbone interact. energy: -0.463 local terms energy: -215.281775 where: bonds (distance) C4'-P energy: -38.728 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -55.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -588.064809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.064809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.064809 (E_RNA) where: Base-Base interactions energy: -378.416 where: short stacking energy: -172.467 Base-Backbone interact. energy: 0.128 local terms energy: -209.777557 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -28.706 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -377.034732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.034732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.034732 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -112.764 Base-Backbone interact. energy: 1.398 local terms energy: -161.006944 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -32.253 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -297.888226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888226 (E_RNA) where: Base-Base interactions energy: -152.833 where: short stacking energy: -78.450 Base-Backbone interact. energy: 0.275 local terms energy: -145.329511 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: 4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -310.039909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039909 (E_RNA) where: Base-Base interactions energy: -165.136 where: short stacking energy: -100.569 Base-Backbone interact. energy: -0.306 local terms energy: -144.598078 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -858.643218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.643218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.643218 (E_RNA) where: Base-Base interactions energy: -594.352 where: short stacking energy: -249.043 Base-Backbone interact. energy: -0.144 local terms energy: -264.147082 where: bonds (distance) C4'-P energy: -48.788 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -75.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -768.238576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.238576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.238576 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -217.047 Base-Backbone interact. energy: -1.120 local terms energy: -231.316582 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -50.570 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -761.574599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.574599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.574599 (E_RNA) where: Base-Base interactions energy: -523.018 where: short stacking energy: -235.587 Base-Backbone interact. energy: -1.326 local terms energy: -237.230214 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -53.462 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 0.000 (S_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: 380 Temperature: 1.050000 Total energy: -753.785416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.785416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.785416 (E_RNA) where: Base-Base interactions energy: -497.491 where: short stacking energy: -233.266 Base-Backbone interact. energy: -0.320 local terms energy: -255.974844 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -49.019 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -65.835 Dist. restrs. and SS energy: 0.000 (S_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: 380 Temperature: 1.100000 Total energy: -744.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.494967 (E_RNA) where: Base-Base interactions energy: -497.225 where: short stacking energy: -234.513 Base-Backbone interact. energy: 0.311 local terms energy: -247.581046 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -55.927 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -63.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -643.107227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.107227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.107227 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -193.466 Base-Backbone interact. energy: -2.649 local terms energy: -215.064592 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -607.882198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.882198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882198 (E_RNA) where: Base-Base interactions energy: -408.558 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.619 local terms energy: -198.705662 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -404.629781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.629781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.629781 (E_RNA) where: Base-Base interactions energy: -235.290 where: short stacking energy: -114.973 Base-Backbone interact. energy: 0.342 local terms energy: -169.681775 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -39.595 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -30.863 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -385.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.562722 (E_RNA) where: Base-Base interactions energy: -224.470 where: short stacking energy: -107.350 Base-Backbone interact. energy: -1.184 local terms energy: -159.909250 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -38.158 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -311.803115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.803115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.803115 (E_RNA) where: Base-Base interactions energy: -152.355 where: short stacking energy: -82.493 Base-Backbone interact. energy: 2.453 local terms energy: -161.900967 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -864.880177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.880177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.880177 (E_RNA) where: Base-Base interactions energy: -596.094 where: short stacking energy: -245.384 Base-Backbone interact. energy: -0.526 local terms energy: -268.259233 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -37.178 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 0.950000 Total energy: -788.453257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.453257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.453257 (E_RNA) where: Base-Base interactions energy: -552.270 where: short stacking energy: -243.359 Base-Backbone interact. energy: 0.196 local terms energy: -236.379597 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -53.214 flat angles P-C4'-P energy: -39.271 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.000000 Total energy: -715.420923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.420923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.420923 (E_RNA) where: Base-Base interactions energy: -497.373 where: short stacking energy: -186.999 Base-Backbone interact. energy: 1.728 local terms energy: -219.775377 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -49.660 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -53.057 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.050000 Total energy: -729.706561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.706561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.706561 (E_RNA) where: Base-Base interactions energy: -494.840 where: short stacking energy: -219.217 Base-Backbone interact. energy: -1.531 local terms energy: -233.335764 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -34.770 flat angles C4'-P-C4' energy: -53.224 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -65.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -695.222673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.222673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.222673 (E_RNA) where: Base-Base interactions energy: -461.365 where: short stacking energy: -196.484 Base-Backbone interact. energy: -1.061 local terms energy: -232.796673 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -61.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -648.590014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.590014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.590014 (E_RNA) where: Base-Base interactions energy: -435.043 where: short stacking energy: -190.941 Base-Backbone interact. energy: -0.784 local terms energy: -212.762108 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.000 (S_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: 381 Temperature: 1.200000 Total energy: -634.807588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.807588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807588 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -172.404 Base-Backbone interact. energy: -1.327 local terms energy: -213.559431 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -410.838826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838826 (E_RNA) where: Base-Base interactions energy: -236.749 where: short stacking energy: -131.160 Base-Backbone interact. energy: -0.011 local terms energy: -174.078117 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -412.441174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.441174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.441174 (E_RNA) where: Base-Base interactions energy: -238.164 where: short stacking energy: -118.334 Base-Backbone interact. energy: 2.729 local terms energy: -177.005609 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -18.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -299.393593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.393593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393593 (E_RNA) where: Base-Base interactions energy: -162.869 where: short stacking energy: -91.127 Base-Backbone interact. energy: 3.646 local terms energy: -140.170175 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -40.899 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.884 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -853.455244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.455244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.455244 (E_RNA) where: Base-Base interactions energy: -585.965 where: short stacking energy: -256.967 Base-Backbone interact. energy: -0.235 local terms energy: -267.255608 where: bonds (distance) C4'-P energy: -49.975 bonds (distance) P-C4' energy: -54.590 flat angles C4'-P-C4' energy: -54.057 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -72.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -816.546385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.546385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.546385 (E_RNA) where: Base-Base interactions energy: -567.098 where: short stacking energy: -257.978 Base-Backbone interact. energy: -1.005 local terms energy: -248.443657 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -64.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -746.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.470831 (E_RNA) where: Base-Base interactions energy: -505.538 where: short stacking energy: -214.590 Base-Backbone interact. energy: -1.231 local terms energy: -239.702017 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -47.202 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -35.946 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.000 (S_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: 382 Temperature: 1.050000 Total energy: -732.084765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.084765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.084765 (E_RNA) where: Base-Base interactions energy: -494.550 where: short stacking energy: -225.822 Base-Backbone interact. energy: 0.656 local terms energy: -238.191076 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -661.326855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.326855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.326855 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -200.192 Base-Backbone interact. energy: -2.001 local terms energy: -210.400519 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -666.553310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.553310 (E_RNA) where: Base-Base interactions energy: -478.326 where: short stacking energy: -202.443 Base-Backbone interact. energy: 2.343 local terms energy: -190.570137 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -34.735 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.000 (S_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: 382 Temperature: 1.200000 Total energy: -601.991402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.991402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.991402 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -171.111 Base-Backbone interact. energy: 0.219 local terms energy: -188.816072 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -36.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -336.017504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.017504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017504 (E_RNA) where: Base-Base interactions energy: -190.208 where: short stacking energy: -97.666 Base-Backbone interact. energy: 1.551 local terms energy: -147.360293 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -373.896011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.896011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.896011 (E_RNA) where: Base-Base interactions energy: -226.458 where: short stacking energy: -120.555 Base-Backbone interact. energy: -0.659 local terms energy: -146.778454 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -301.438057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.438057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.438057 (E_RNA) where: Base-Base interactions energy: -158.739 where: short stacking energy: -84.904 Base-Backbone interact. energy: -1.083 local terms energy: -141.616036 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -5.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -868.286050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.286050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.286050 (E_RNA) where: Base-Base interactions energy: -608.540 where: short stacking energy: -244.830 Base-Backbone interact. energy: -1.119 local terms energy: -258.626257 where: bonds (distance) C4'-P energy: -53.197 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -60.487 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -772.082686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.082686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.082686 (E_RNA) where: Base-Base interactions energy: -535.761 where: short stacking energy: -241.966 Base-Backbone interact. energy: -1.641 local terms energy: -234.681070 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -51.216 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -68.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -740.877477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.877477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.877477 (E_RNA) where: Base-Base interactions energy: -504.964 where: short stacking energy: -216.520 Base-Backbone interact. energy: -0.236 local terms energy: -235.677314 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -53.913 flat angles P-C4'-P energy: -39.053 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.050000 Total energy: -718.218613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.218613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.218613 (E_RNA) where: Base-Base interactions energy: -490.738 where: short stacking energy: -202.844 Base-Backbone interact. energy: -0.037 local terms energy: -227.443712 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -35.003 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -59.831 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.100000 Total energy: -662.072817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.072817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.072817 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -181.158 Base-Backbone interact. energy: -0.924 local terms energy: -219.232092 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -686.688913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.688913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.688913 (E_RNA) where: Base-Base interactions energy: -450.555 where: short stacking energy: -185.626 Base-Backbone interact. energy: -0.643 local terms energy: -235.491034 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -38.350 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.000 (S_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: 383 Temperature: 1.200000 Total energy: -586.822171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.822171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822171 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -168.477 Base-Backbone interact. energy: 5.223 local terms energy: -204.664700 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -402.847200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.847200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.847200 (E_RNA) where: Base-Base interactions energy: -225.696 where: short stacking energy: -115.930 Base-Backbone interact. energy: -1.149 local terms energy: -176.001528 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -16.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -350.693106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.693106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.693106 (E_RNA) where: Base-Base interactions energy: -206.491 where: short stacking energy: -98.949 Base-Backbone interact. energy: -0.865 local terms energy: -143.337376 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -37.002 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -277.848420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.848420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.848420 (E_RNA) where: Base-Base interactions energy: -136.398 where: short stacking energy: -79.597 Base-Backbone interact. energy: 2.106 local terms energy: -143.556811 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -855.921968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.921968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.921968 (E_RNA) where: Base-Base interactions energy: -593.574 where: short stacking energy: -250.293 Base-Backbone interact. energy: -0.820 local terms energy: -261.528294 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -54.282 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -74.976 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 0.950000 Total energy: -789.876539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.876539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.876539 (E_RNA) where: Base-Base interactions energy: -536.537 where: short stacking energy: -237.041 Base-Backbone interact. energy: -0.426 local terms energy: -252.913117 where: bonds (distance) C4'-P energy: -46.745 bonds (distance) P-C4' energy: -53.275 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -64.094 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.000000 Total energy: -740.308943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.308943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.308943 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -209.433 Base-Backbone interact. energy: -0.092 local terms energy: -238.787101 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -44.783 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -688.205846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.205846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.205846 (E_RNA) where: Base-Base interactions energy: -463.657 where: short stacking energy: -207.095 Base-Backbone interact. energy: -0.509 local terms energy: -224.040064 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -58.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -688.598486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.598486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.598486 (E_RNA) where: Base-Base interactions energy: -464.250 where: short stacking energy: -214.190 Base-Backbone interact. energy: -0.393 local terms energy: -223.954594 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -45.634 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -57.703 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.150000 Total energy: -626.063304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.063304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.063304 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -188.886 Base-Backbone interact. energy: -1.699 local terms energy: -200.890624 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.000 (S_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: 384 Temperature: 1.200000 Total energy: -576.880416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880416 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -177.586 Base-Backbone interact. energy: -0.553 local terms energy: -179.391467 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -36.546 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -429.644220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.644220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.644220 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -119.082 Base-Backbone interact. energy: -1.423 local terms energy: -175.205074 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -50.526 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -292.460130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.460130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.460130 (E_RNA) where: Base-Base interactions energy: -159.103 where: short stacking energy: -81.918 Base-Backbone interact. energy: -1.581 local terms energy: -131.776318 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -42.240 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -283.293147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.293147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.293147 (E_RNA) where: Base-Base interactions energy: -142.427 where: short stacking energy: -69.922 Base-Backbone interact. energy: 0.748 local terms energy: -141.614108 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -852.246099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.246099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.246099 (E_RNA) where: Base-Base interactions energy: -592.878 where: short stacking energy: -259.272 Base-Backbone interact. energy: -1.837 local terms energy: -257.531460 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -74.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -771.775643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.775643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.775643 (E_RNA) where: Base-Base interactions energy: -526.358 where: short stacking energy: -233.954 Base-Backbone interact. energy: -1.790 local terms energy: -243.627731 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -39.988 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 0.000 (S_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: 385 Temperature: 1.000000 Total energy: -778.619318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.619318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.619318 (E_RNA) where: Base-Base interactions energy: -531.817 where: short stacking energy: -233.334 Base-Backbone interact. energy: -0.965 local terms energy: -245.837117 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -64.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -712.993097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.993097 (E_RNA) where: Base-Base interactions energy: -493.017 where: short stacking energy: -210.650 Base-Backbone interact. energy: -0.893 local terms energy: -219.082499 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -680.876326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.876326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.876326 (E_RNA) where: Base-Base interactions energy: -466.023 where: short stacking energy: -216.162 Base-Backbone interact. energy: -2.159 local terms energy: -212.694799 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -33.291 tors. eta vs tors. theta energy: -56.356 Dist. restrs. and SS energy: 0.000 (S_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: 385 Temperature: 1.150000 Total energy: -647.722750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.722750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.722750 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -193.793 Base-Backbone interact. energy: 0.241 local terms energy: -202.736155 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -44.602 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -42.224 Dist. restrs. and SS energy: 0.000 (S_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: 385 Temperature: 1.200000 Total energy: -594.444882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.444882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.444882 (E_RNA) where: Base-Base interactions energy: -370.563 where: short stacking energy: -180.902 Base-Backbone interact. energy: -0.620 local terms energy: -223.261934 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -45.609 flat angles C4'-P-C4' energy: -37.712 flat angles P-C4'-P energy: -42.857 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -431.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.384282 (E_RNA) where: Base-Base interactions energy: -270.622 where: short stacking energy: -116.229 Base-Backbone interact. energy: -0.948 local terms energy: -159.814427 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -313.738169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.738169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.738169 (E_RNA) where: Base-Base interactions energy: -176.690 where: short stacking energy: -96.025 Base-Backbone interact. energy: 0.476 local terms energy: -137.523910 where: bonds (distance) C4'-P energy: -36.206 bonds (distance) P-C4' energy: -36.780 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -301.491840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.491840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.491840 (E_RNA) where: Base-Base interactions energy: -157.587 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.641 local terms energy: -143.264250 where: bonds (distance) C4'-P energy: -43.249 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.000 (S_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: 386 Temperature: 0.900000 Total energy: -860.654424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.654424 (E_RNA) where: Base-Base interactions energy: -599.179 where: short stacking energy: -245.984 Base-Backbone interact. energy: -0.173 local terms energy: -261.302175 where: bonds (distance) C4'-P energy: -49.347 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -55.352 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -762.765653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.765653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.765653 (E_RNA) where: Base-Base interactions energy: -515.950 where: short stacking energy: -227.429 Base-Backbone interact. energy: -0.745 local terms energy: -246.070041 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -54.631 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -60.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -785.471458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.471458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.471458 (E_RNA) where: Base-Base interactions energy: -536.537 where: short stacking energy: -239.893 Base-Backbone interact. energy: -1.799 local terms energy: -247.135490 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -739.803963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.803963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.803963 (E_RNA) where: Base-Base interactions energy: -512.782 where: short stacking energy: -212.625 Base-Backbone interact. energy: 0.282 local terms energy: -227.303777 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -50.771 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -58.215 Dist. restrs. and SS energy: 0.000 (S_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: 386 Temperature: 1.100000 Total energy: -689.224063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.224063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.224063 (E_RNA) where: Base-Base interactions energy: -470.166 where: short stacking energy: -195.802 Base-Backbone interact. energy: -3.337 local terms energy: -215.721517 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -36.002 flat angles C4'-P-C4' energy: -54.969 flat angles P-C4'-P energy: -30.231 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.000 (S_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: 386 Temperature: 1.150000 Total energy: -658.796156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.796156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.796156 (E_RNA) where: Base-Base interactions energy: -460.619 where: short stacking energy: -200.676 Base-Backbone interact. energy: -2.086 local terms energy: -196.092036 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -29.037 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -586.119314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.119314 (E_RNA) where: Base-Base interactions energy: -406.471 where: short stacking energy: -166.325 Base-Backbone interact. energy: 1.004 local terms energy: -180.652220 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -33.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -456.173347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173347 (E_RNA) where: Base-Base interactions energy: -279.576 where: short stacking energy: -120.662 Base-Backbone interact. energy: -1.772 local terms energy: -174.825871 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -340.031691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.031691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031691 (E_RNA) where: Base-Base interactions energy: -179.498 where: short stacking energy: -104.713 Base-Backbone interact. energy: -0.644 local terms energy: -159.888768 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -315.915929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.915929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.915929 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -94.028 Base-Backbone interact. energy: -0.737 local terms energy: -153.103222 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -38.948 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 0.900000 Total energy: -863.647666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.647666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.647666 (E_RNA) where: Base-Base interactions energy: -589.880 where: short stacking energy: -256.596 Base-Backbone interact. energy: -1.231 local terms energy: -272.536571 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -55.243 flat angles P-C4'-P energy: -38.800 tors. eta vs tors. theta energy: -75.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -800.267128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.267128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.267128 (E_RNA) where: Base-Base interactions energy: -548.229 where: short stacking energy: -230.854 Base-Backbone interact. energy: -5.127 local terms energy: -246.911476 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 1.000000 Total energy: -748.368683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.368683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.368683 (E_RNA) where: Base-Base interactions energy: -509.096 where: short stacking energy: -221.485 Base-Backbone interact. energy: -2.207 local terms energy: -237.066096 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -62.094 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 1.050000 Total energy: -711.075386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.075386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.075386 (E_RNA) where: Base-Base interactions energy: -480.979 where: short stacking energy: -206.670 Base-Backbone interact. energy: -1.822 local terms energy: -228.273692 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -55.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -742.007765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.007765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.007765 (E_RNA) where: Base-Base interactions energy: -517.931 where: short stacking energy: -225.376 Base-Backbone interact. energy: -1.496 local terms energy: -222.581582 where: bonds (distance) C4'-P energy: -34.500 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -62.904 Dist. restrs. and SS energy: 0.000 (S_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: 387 Temperature: 1.150000 Total energy: -678.236517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.236517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.236517 (E_RNA) where: Base-Base interactions energy: -461.237 where: short stacking energy: -203.506 Base-Backbone interact. energy: -1.421 local terms energy: -215.578073 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -548.006499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.006499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006499 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.662 local terms energy: -205.905725 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -415.963052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.963052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.963052 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -126.314 Base-Backbone interact. energy: -1.659 local terms energy: -166.688230 where: bonds (distance) C4'-P energy: -37.351 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -47.647 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -338.638735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.638735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.638735 (E_RNA) where: Base-Base interactions energy: -194.655 where: short stacking energy: -91.978 Base-Backbone interact. energy: -1.575 local terms energy: -142.408650 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -309.175471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.175471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.175471 (E_RNA) where: Base-Base interactions energy: -174.397 where: short stacking energy: -84.752 Base-Backbone interact. energy: 2.840 local terms energy: -137.618779 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 0.900000 Total energy: -859.900924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.900924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.900924 (E_RNA) where: Base-Base interactions energy: -596.928 where: short stacking energy: -239.256 Base-Backbone interact. energy: -0.514 local terms energy: -262.458608 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -49.804 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -73.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -789.737796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.737796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.737796 (E_RNA) where: Base-Base interactions energy: -543.862 where: short stacking energy: -225.304 Base-Backbone interact. energy: -1.323 local terms energy: -244.553538 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 1.000000 Total energy: -737.568160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.568160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.568160 (E_RNA) where: Base-Base interactions energy: -493.380 where: short stacking energy: -218.390 Base-Backbone interact. energy: -0.770 local terms energy: -243.417981 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -63.095 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 1.050000 Total energy: -727.888168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.888168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.888168 (E_RNA) where: Base-Base interactions energy: -501.338 where: short stacking energy: -215.549 Base-Backbone interact. energy: 0.778 local terms energy: -227.328166 where: bonds (distance) C4'-P energy: -50.500 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -59.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -751.574020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.574020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.574020 (E_RNA) where: Base-Base interactions energy: -518.041 where: short stacking energy: -211.861 Base-Backbone interact. energy: -0.075 local terms energy: -233.457901 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -44.581 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -63.614 Dist. restrs. and SS energy: 0.000 (S_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: 388 Temperature: 1.150000 Total energy: -681.452163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.452163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.452163 (E_RNA) where: Base-Base interactions energy: -470.658 where: short stacking energy: -192.871 Base-Backbone interact. energy: -2.799 local terms energy: -207.994861 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -47.080 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -527.241304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.241304 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -154.327 Base-Backbone interact. energy: -1.473 local terms energy: -202.746261 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -41.917 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -430.442565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.442565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.442565 (E_RNA) where: Base-Base interactions energy: -266.738 where: short stacking energy: -130.603 Base-Backbone interact. energy: -1.285 local terms energy: -162.419617 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -38.019 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -313.168573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.168573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.168573 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -75.905 Base-Backbone interact. energy: 1.359 local terms energy: -166.702447 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -40.530 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: 2.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -277.619505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.619505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619505 (E_RNA) where: Base-Base interactions energy: -151.101 where: short stacking energy: -80.223 Base-Backbone interact. energy: -0.051 local terms energy: -126.467470 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: 3.027 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 0.900000 Total energy: -870.134807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.134807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.134807 (E_RNA) where: Base-Base interactions energy: -609.319 where: short stacking energy: -249.393 Base-Backbone interact. energy: -0.591 local terms energy: -260.225107 where: bonds (distance) C4'-P energy: -50.863 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -38.825 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 0.950000 Total energy: -783.607575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.607575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.607575 (E_RNA) where: Base-Base interactions energy: -553.264 where: short stacking energy: -219.864 Base-Backbone interact. energy: -0.571 local terms energy: -229.772384 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -40.911 flat angles C4'-P-C4' energy: -53.811 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -54.505 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 1.000000 Total energy: -733.328088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.328088 (E_RNA) where: Base-Base interactions energy: -485.194 where: short stacking energy: -239.597 Base-Backbone interact. energy: -1.365 local terms energy: -246.768904 where: bonds (distance) C4'-P energy: -40.597 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -68.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -715.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.388311 (E_RNA) where: Base-Base interactions energy: -485.909 where: short stacking energy: -207.964 Base-Backbone interact. energy: -0.951 local terms energy: -228.529026 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -45.976 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -57.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -731.990860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.990860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.990860 (E_RNA) where: Base-Base interactions energy: -491.939 where: short stacking energy: -213.799 Base-Backbone interact. energy: -0.268 local terms energy: -239.784299 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -65.551 Dist. restrs. and SS energy: 0.000 (S_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: 389 Temperature: 1.150000 Total energy: -681.008458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.008458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.008458 (E_RNA) where: Base-Base interactions energy: -465.672 where: short stacking energy: -215.937 Base-Backbone interact. energy: -0.185 local terms energy: -215.151360 where: bonds (distance) C4'-P energy: -35.907 bonds (distance) P-C4' energy: -51.261 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -52.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -513.569458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.569458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.569458 (E_RNA) where: Base-Base interactions energy: -301.488 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.933 local terms energy: -211.148298 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -30.620 tors. eta vs tors. theta energy: -31.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -443.775700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.775700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.775700 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -120.575 Base-Backbone interact. energy: -1.260 local terms energy: -156.264477 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -22.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -337.529573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.529573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.529573 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.634 local terms energy: -133.113427 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -291.490275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.490275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.490275 (E_RNA) where: Base-Base interactions energy: -151.195 where: short stacking energy: -94.034 Base-Backbone interact. energy: -0.876 local terms energy: -139.419249 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 0.900000 Total energy: -862.466792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.466792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.466792 (E_RNA) where: Base-Base interactions energy: -605.776 where: short stacking energy: -255.216 Base-Backbone interact. energy: -0.240 local terms energy: -256.450974 where: bonds (distance) C4'-P energy: -45.494 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -69.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -797.584206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.584206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.584206 (E_RNA) where: Base-Base interactions energy: -541.828 where: short stacking energy: -232.141 Base-Backbone interact. energy: -1.602 local terms energy: -254.153923 where: bonds (distance) C4'-P energy: -49.478 bonds (distance) P-C4' energy: -50.263 flat angles C4'-P-C4' energy: -53.481 flat angles P-C4'-P energy: -37.875 tors. eta vs tors. theta energy: -63.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -761.923156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.923156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.923156 (E_RNA) where: Base-Base interactions energy: -525.805 where: short stacking energy: -236.935 Base-Backbone interact. energy: -1.585 local terms energy: -234.533478 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -67.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -714.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.006127 (E_RNA) where: Base-Base interactions energy: -471.922 where: short stacking energy: -209.077 Base-Backbone interact. energy: -1.039 local terms energy: -241.045241 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -50.564 flat angles C4'-P-C4' energy: -54.600 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -59.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -731.179507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.179507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.179507 (E_RNA) where: Base-Base interactions energy: -507.397 where: short stacking energy: -231.835 Base-Backbone interact. energy: -0.642 local terms energy: -223.140372 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 1.150000 Total energy: -654.533149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.533149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.533149 (E_RNA) where: Base-Base interactions energy: -445.550 where: short stacking energy: -194.654 Base-Backbone interact. energy: 0.740 local terms energy: -209.723102 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_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: 390 Temperature: 1.200000 Total energy: -524.794142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.794142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.794142 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -165.408 Base-Backbone interact. energy: 1.300 local terms energy: -185.049620 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -46.845 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -463.274749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.274749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.274749 (E_RNA) where: Base-Base interactions energy: -317.083 where: short stacking energy: -128.725 Base-Backbone interact. energy: 0.061 local terms energy: -146.251981 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -312.071458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.071458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.071458 (E_RNA) where: Base-Base interactions energy: -162.531 where: short stacking energy: -91.293 Base-Backbone interact. energy: -1.530 local terms energy: -148.009755 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -297.888260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888260 (E_RNA) where: Base-Base interactions energy: -155.795 where: short stacking energy: -99.462 Base-Backbone interact. energy: -0.522 local terms energy: -141.571599 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -39.824 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -12.299 Dist. restrs. and SS energy: 0.000 (S_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: 391 Temperature: 0.900000 Total energy: -858.525417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.525417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.525417 (E_RNA) where: Base-Base interactions energy: -605.228 where: short stacking energy: -260.692 Base-Backbone interact. energy: -0.538 local terms energy: -252.759608 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -36.101 tors. eta vs tors. theta energy: -74.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -779.123122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.123122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.123122 (E_RNA) where: Base-Base interactions energy: -524.145 where: short stacking energy: -236.078 Base-Backbone interact. energy: -0.754 local terms energy: -254.224562 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -38.060 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -815.887952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.887952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.887952 (E_RNA) where: Base-Base interactions energy: -551.351 where: short stacking energy: -234.734 Base-Backbone interact. energy: 0.271 local terms energy: -264.808177 where: bonds (distance) C4'-P energy: -53.103 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.000 (S_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: 391 Temperature: 1.050000 Total energy: -764.136939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.136939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.136939 (E_RNA) where: Base-Base interactions energy: -511.363 where: short stacking energy: -224.651 Base-Backbone interact. energy: 1.100 local terms energy: -253.874133 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -70.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -712.099000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.099000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.099000 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -214.334 Base-Backbone interact. energy: -2.789 local terms energy: -226.231636 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -63.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -657.928932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.928932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.928932 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -193.723 Base-Backbone interact. energy: -1.642 local terms energy: -225.948963 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -36.531 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -521.441427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441427 (E_RNA) where: Base-Base interactions energy: -320.427 where: short stacking energy: -158.029 Base-Backbone interact. energy: -1.961 local terms energy: -199.053647 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -436.702029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.702029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.702029 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -126.337 Base-Backbone interact. energy: -0.766 local terms energy: -170.598574 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -322.244150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.244150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.244150 (E_RNA) where: Base-Base interactions energy: -164.974 where: short stacking energy: -96.605 Base-Backbone interact. energy: 4.379 local terms energy: -161.648898 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -37.866 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -290.975668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.975668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.975668 (E_RNA) where: Base-Base interactions energy: -152.770 where: short stacking energy: -92.511 Base-Backbone interact. energy: -1.162 local terms energy: -137.044182 where: bonds (distance) C4'-P energy: -35.623 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 0.900000 Total energy: -863.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.744134 (E_RNA) where: Base-Base interactions energy: -598.210 where: short stacking energy: -264.558 Base-Backbone interact. energy: -1.414 local terms energy: -264.120223 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -41.571 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -780.921602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.921602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.921602 (E_RNA) where: Base-Base interactions energy: -527.981 where: short stacking energy: -243.802 Base-Backbone interact. energy: -2.868 local terms energy: -250.071889 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -799.680992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.680992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.680992 (E_RNA) where: Base-Base interactions energy: -545.780 where: short stacking energy: -224.755 Base-Backbone interact. energy: -1.812 local terms energy: -252.088775 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -51.282 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.050000 Total energy: -754.493961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.493961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.493961 (E_RNA) where: Base-Base interactions energy: -508.020 where: short stacking energy: -222.144 Base-Backbone interact. energy: -1.194 local terms energy: -245.280212 where: bonds (distance) C4'-P energy: -43.562 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -66.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -690.082005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.082005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.082005 (E_RNA) where: Base-Base interactions energy: -467.104 where: short stacking energy: -195.905 Base-Backbone interact. energy: 0.061 local terms energy: -223.039783 where: bonds (distance) C4'-P energy: -37.790 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -48.233 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -56.219 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.150000 Total energy: -640.610847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.610847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.610847 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -202.253 Base-Backbone interact. energy: 1.319 local terms energy: -199.660910 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -41.596 flat angles C4'-P-C4' energy: -39.790 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_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: 392 Temperature: 1.200000 Total energy: -516.358167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358167 (E_RNA) where: Base-Base interactions energy: -347.005 where: short stacking energy: -149.942 Base-Backbone interact. energy: 1.527 local terms energy: -170.880353 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -48.205 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -458.200754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.200754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.200754 (E_RNA) where: Base-Base interactions energy: -290.003 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.701 local terms energy: -167.496789 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -47.320 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -328.468376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.468376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.468376 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.724 local terms energy: -163.534720 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -15.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -288.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078798 (E_RNA) where: Base-Base interactions energy: -149.434 where: short stacking energy: -81.336 Base-Backbone interact. energy: -0.539 local terms energy: -138.106082 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 0.900000 Total energy: -870.919290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.919290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.919290 (E_RNA) where: Base-Base interactions energy: -609.136 where: short stacking energy: -260.310 Base-Backbone interact. energy: 0.219 local terms energy: -262.001943 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -54.415 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -786.035961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.035961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.035961 (E_RNA) where: Base-Base interactions energy: -530.900 where: short stacking energy: -234.441 Base-Backbone interact. energy: -0.739 local terms energy: -254.396353 where: bonds (distance) C4'-P energy: -48.624 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -66.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -788.625716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.625716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.625716 (E_RNA) where: Base-Base interactions energy: -542.215 where: short stacking energy: -222.754 Base-Backbone interact. energy: -1.245 local terms energy: -245.165028 where: bonds (distance) C4'-P energy: -51.302 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -62.017 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 1.050000 Total energy: -758.685911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.685911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.685911 (E_RNA) where: Base-Base interactions energy: -514.650 where: short stacking energy: -227.941 Base-Backbone interact. energy: -0.364 local terms energy: -243.671028 where: bonds (distance) C4'-P energy: -43.208 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -676.254217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.254217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.254217 (E_RNA) where: Base-Base interactions energy: -454.156 where: short stacking energy: -192.298 Base-Backbone interact. energy: -1.585 local terms energy: -220.512984 where: bonds (distance) C4'-P energy: -46.798 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 1.150000 Total energy: -621.887526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.887526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.887526 (E_RNA) where: Base-Base interactions energy: -417.790 where: short stacking energy: -189.261 Base-Backbone interact. energy: -0.413 local terms energy: -203.684650 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -46.912 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_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: 393 Temperature: 1.200000 Total energy: -523.455511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.455511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.455511 (E_RNA) where: Base-Base interactions energy: -332.565 where: short stacking energy: -148.220 Base-Backbone interact. energy: -3.297 local terms energy: -187.593485 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -46.294 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -472.133987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.133987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133987 (E_RNA) where: Base-Base interactions energy: -291.703 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.874 local terms energy: -179.557388 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -377.931681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.931681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.931681 (E_RNA) where: Base-Base interactions energy: -222.690 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.506 local terms energy: -154.736180 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -306.326700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.326700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.326700 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -60.105 Base-Backbone interact. energy: -0.879 local terms energy: -167.760447 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -858.261210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.261210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.261210 (E_RNA) where: Base-Base interactions energy: -605.524 where: short stacking energy: -252.194 Base-Backbone interact. energy: -0.314 local terms energy: -252.422831 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -41.505 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -770.252706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.252706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.252706 (E_RNA) where: Base-Base interactions energy: -535.717 where: short stacking energy: -231.202 Base-Backbone interact. energy: -2.097 local terms energy: -232.438449 where: bonds (distance) C4'-P energy: -35.017 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -63.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -771.092413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.092413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.092413 (E_RNA) where: Base-Base interactions energy: -544.013 where: short stacking energy: -227.279 Base-Backbone interact. energy: -0.496 local terms energy: -226.583433 where: bonds (distance) C4'-P energy: -36.195 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -40.299 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 0.000 (S_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: 394 Temperature: 1.050000 Total energy: -780.113965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.113965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.113965 (E_RNA) where: Base-Base interactions energy: -539.514 where: short stacking energy: -237.992 Base-Backbone interact. energy: -0.073 local terms energy: -240.527778 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -44.786 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -672.932851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.932851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.932851 (E_RNA) where: Base-Base interactions energy: -458.546 where: short stacking energy: -184.586 Base-Backbone interact. energy: -0.023 local terms energy: -214.364048 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -49.294 flat angles P-C4'-P energy: -29.487 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 0.000 (S_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: 394 Temperature: 1.150000 Total energy: -604.668805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.668805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668805 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -174.165 Base-Backbone interact. energy: 0.237 local terms energy: -201.470959 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_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: 394 Temperature: 1.200000 Total energy: -499.754888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.754888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.754888 (E_RNA) where: Base-Base interactions energy: -334.818 where: short stacking energy: -156.499 Base-Backbone interact. energy: -1.469 local terms energy: -163.468204 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -37.272 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -491.508554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.508554 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.514 local terms energy: -160.061309 where: bonds (distance) C4'-P energy: -41.766 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -370.218706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.218706 (E_RNA) where: Base-Base interactions energy: -225.861 where: short stacking energy: -103.676 Base-Backbone interact. energy: -0.643 local terms energy: -143.714045 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -34.287 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -284.275176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.275176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.275176 (E_RNA) where: Base-Base interactions energy: -162.338 where: short stacking energy: -95.088 Base-Backbone interact. energy: 1.871 local terms energy: -123.808520 where: bonds (distance) C4'-P energy: -37.881 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -860.243762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.243762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.243762 (E_RNA) where: Base-Base interactions energy: -584.057 where: short stacking energy: -252.669 Base-Backbone interact. energy: -1.758 local terms energy: -274.429055 where: bonds (distance) C4'-P energy: -49.632 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -53.577 flat angles P-C4'-P energy: -35.243 tors. eta vs tors. theta energy: -76.459 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 0.950000 Total energy: -790.320698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.320698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.320698 (E_RNA) where: Base-Base interactions energy: -537.775 where: short stacking energy: -229.169 Base-Backbone interact. energy: -1.066 local terms energy: -251.479517 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -50.766 flat angles C4'-P-C4' energy: -57.260 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -63.909 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.000000 Total energy: -757.361110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.361110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.361110 (E_RNA) where: Base-Base interactions energy: -517.097 where: short stacking energy: -230.018 Base-Backbone interact. energy: -0.478 local terms energy: -239.786378 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.050000 Total energy: -797.594892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.594892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.594892 (E_RNA) where: Base-Base interactions energy: -554.387 where: short stacking energy: -235.704 Base-Backbone interact. energy: -1.079 local terms energy: -242.129441 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -34.469 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -36.597 tors. eta vs tors. theta energy: -72.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -677.829569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.829569 (E_RNA) where: Base-Base interactions energy: -459.442 where: short stacking energy: -193.776 Base-Backbone interact. energy: -0.430 local terms energy: -217.957305 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -33.107 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.150000 Total energy: -651.685629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.685629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.685629 (E_RNA) where: Base-Base interactions energy: -444.043 where: short stacking energy: -201.081 Base-Backbone interact. energy: 1.621 local terms energy: -209.263396 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_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: 395 Temperature: 1.200000 Total energy: -520.650207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650207 (E_RNA) where: Base-Base interactions energy: -337.723 where: short stacking energy: -141.971 Base-Backbone interact. energy: -1.639 local terms energy: -181.287616 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -49.214 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -521.589921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.589921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.589921 (E_RNA) where: Base-Base interactions energy: -318.495 where: short stacking energy: -146.359 Base-Backbone interact. energy: 0.408 local terms energy: -203.502376 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -45.227 flat angles C4'-P-C4' energy: -53.500 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -365.914045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.914045 (E_RNA) where: Base-Base interactions energy: -210.251 where: short stacking energy: -116.013 Base-Backbone interact. energy: 4.190 local terms energy: -159.852679 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -18.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -253.310028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.310028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.310028 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.610 local terms energy: -138.636526 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -44.371 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: 1.309 Dist. restrs. and SS energy: 0.000 (S_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: 396 Temperature: 0.900000 Total energy: -867.333840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.333840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.333840 (E_RNA) where: Base-Base interactions energy: -612.812 where: short stacking energy: -258.769 Base-Backbone interact. energy: 0.188 local terms energy: -254.709971 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -782.072250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.072250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.072250 (E_RNA) where: Base-Base interactions energy: -525.811 where: short stacking energy: -225.158 Base-Backbone interact. energy: -0.538 local terms energy: -255.723266 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -54.064 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -63.422 Dist. restrs. and SS energy: 0.000 (S_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: 396 Temperature: 1.000000 Total energy: -831.861922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.861922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.861922 (E_RNA) where: Base-Base interactions energy: -578.603 where: short stacking energy: -240.284 Base-Backbone interact. energy: -0.853 local terms energy: -252.405145 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -59.401 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -76.864 Dist. restrs. and SS energy: 0.000 (S_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: 396 Temperature: 1.050000 Total energy: -741.697713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.697713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.697713 (E_RNA) where: Base-Base interactions energy: -497.721 where: short stacking energy: -222.743 Base-Backbone interact. energy: -1.861 local terms energy: -242.115931 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -46.984 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -57.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -699.463333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.463333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.463333 (E_RNA) where: Base-Base interactions energy: -461.656 where: short stacking energy: -216.984 Base-Backbone interact. energy: 0.658 local terms energy: -238.465429 where: bonds (distance) C4'-P energy: -49.727 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -60.129 Dist. restrs. and SS energy: 0.000 (S_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: 396 Temperature: 1.150000 Total energy: -641.076021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.076021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.076021 (E_RNA) where: Base-Base interactions energy: -430.167 where: short stacking energy: -186.202 Base-Backbone interact. energy: 1.235 local terms energy: -212.144075 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -543.418511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418511 (E_RNA) where: Base-Base interactions energy: -335.861 where: short stacking energy: -147.693 Base-Backbone interact. energy: -2.100 local terms energy: -205.457450 where: bonds (distance) C4'-P energy: -36.087 bonds (distance) P-C4' energy: -47.862 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -505.373702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.373702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.373702 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -141.296 Base-Backbone interact. energy: -1.586 local terms energy: -170.579713 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -37.106 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -383.836262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.836262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.836262 (E_RNA) where: Base-Base interactions energy: -217.521 where: short stacking energy: -120.252 Base-Backbone interact. energy: -2.668 local terms energy: -163.648210 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -38.982 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -28.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -256.404582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.404582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.404582 (E_RNA) where: Base-Base interactions energy: -128.018 where: short stacking energy: -52.041 Base-Backbone interact. energy: -1.090 local terms energy: -127.296764 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -38.267 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: 10.632 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 0.900000 Total energy: -848.239052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.239052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.239052 (E_RNA) where: Base-Base interactions energy: -593.387 where: short stacking energy: -246.023 Base-Backbone interact. energy: 0.139 local terms energy: -254.991353 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -50.214 flat angles P-C4'-P energy: -40.256 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 0.950000 Total energy: -840.155940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.155940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.155940 (E_RNA) where: Base-Base interactions energy: -589.105 where: short stacking energy: -250.528 Base-Backbone interact. energy: -0.925 local terms energy: -250.125249 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -76.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -778.327283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.327283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.327283 (E_RNA) where: Base-Base interactions energy: -535.614 where: short stacking energy: -241.906 Base-Backbone interact. energy: -0.317 local terms energy: -242.396124 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -53.908 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -69.480 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.050000 Total energy: -701.334993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.334993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.334993 (E_RNA) where: Base-Base interactions energy: -485.858 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.327 local terms energy: -215.149949 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.100000 Total energy: -737.024457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.024457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.024457 (E_RNA) where: Base-Base interactions energy: -490.561 where: short stacking energy: -227.663 Base-Backbone interact. energy: -0.642 local terms energy: -245.821475 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -55.765 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -68.585 Dist. restrs. and SS energy: 0.000 (S_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: 397 Temperature: 1.150000 Total energy: -632.763457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.763457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.763457 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -189.035 Base-Backbone interact. energy: -0.375 local terms energy: -219.854263 where: bonds (distance) C4'-P energy: -44.239 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.205505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.205505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.205505 (E_RNA) where: Base-Base interactions energy: -371.345 where: short stacking energy: -169.785 Base-Backbone interact. energy: -1.576 local terms energy: -192.284741 where: bonds (distance) C4'-P energy: -39.980 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -44.617 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -519.401260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.401260 (E_RNA) where: Base-Base interactions energy: -351.463 where: short stacking energy: -150.025 Base-Backbone interact. energy: 0.024 local terms energy: -167.962422 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -382.809166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.809166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.809166 (E_RNA) where: Base-Base interactions energy: -211.386 where: short stacking energy: -107.283 Base-Backbone interact. energy: -0.317 local terms energy: -171.106069 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -37.508 flat angles C4'-P-C4' energy: -35.200 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -21.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -274.163581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.163581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.163581 (E_RNA) where: Base-Base interactions energy: -127.664 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.381 local terms energy: -146.118484 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -849.912900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.912900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.912900 (E_RNA) where: Base-Base interactions energy: -599.773 where: short stacking energy: -253.629 Base-Backbone interact. energy: -1.395 local terms energy: -248.745102 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 0.950000 Total energy: -831.021425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.021425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.021425 (E_RNA) where: Base-Base interactions energy: -566.787 where: short stacking energy: -244.324 Base-Backbone interact. energy: -1.288 local terms energy: -262.945901 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -49.769 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -77.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -783.768252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.768252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.768252 (E_RNA) where: Base-Base interactions energy: -538.391 where: short stacking energy: -241.273 Base-Backbone interact. energy: -0.191 local terms energy: -245.186292 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -49.688 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -37.323 tors. eta vs tors. theta energy: -67.466 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 1.050000 Total energy: -726.519316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.519316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.519316 (E_RNA) where: Base-Base interactions energy: -495.416 where: short stacking energy: -221.179 Base-Backbone interact. energy: -0.652 local terms energy: -230.451619 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -30.929 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.000 (S_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: 398 Temperature: 1.100000 Total energy: -693.517692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.517692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.517692 (E_RNA) where: Base-Base interactions energy: -470.134 where: short stacking energy: -205.977 Base-Backbone interact. energy: -0.762 local terms energy: -222.621917 where: bonds (distance) C4'-P energy: -39.177 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -59.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -629.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.154691 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -189.723 Base-Backbone interact. energy: -3.225 local terms energy: -202.117277 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -54.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -478.884096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.884096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.884096 (E_RNA) where: Base-Base interactions energy: -297.809 where: short stacking energy: -138.245 Base-Backbone interact. energy: 1.435 local terms energy: -182.509647 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -38.797 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -525.280459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.280459 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -129.931 Base-Backbone interact. energy: -0.882 local terms energy: -154.092989 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -296.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.788180 (E_RNA) where: Base-Base interactions energy: -157.093 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.899 local terms energy: -138.795924 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -287.293375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293375 (E_RNA) where: Base-Base interactions energy: -146.184 where: short stacking energy: -85.162 Base-Backbone interact. energy: -0.450 local terms energy: -140.659180 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -858.857119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.857119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.857119 (E_RNA) where: Base-Base interactions energy: -594.436 where: short stacking energy: -254.689 Base-Backbone interact. energy: -1.044 local terms energy: -263.376530 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -48.959 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -77.133 Dist. restrs. and SS energy: 0.000 (S_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: 399 Temperature: 0.950000 Total energy: -843.329008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.329008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.329008 (E_RNA) where: Base-Base interactions energy: -582.333 where: short stacking energy: -254.240 Base-Backbone interact. energy: -0.751 local terms energy: -260.245748 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -47.102 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -776.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.553083 (E_RNA) where: Base-Base interactions energy: -522.120 where: short stacking energy: -227.096 Base-Backbone interact. energy: -2.389 local terms energy: -252.044665 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -52.642 flat angles C4'-P-C4' energy: -57.459 flat angles P-C4'-P energy: -39.493 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.000 (S_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: 399 Temperature: 1.050000 Total energy: -739.622425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.622425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.622425 (E_RNA) where: Base-Base interactions energy: -492.507 where: short stacking energy: -217.965 Base-Backbone interact. energy: -1.079 local terms energy: -246.036146 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -46.117 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -62.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -691.936013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.936013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.936013 (E_RNA) where: Base-Base interactions energy: -465.684 where: short stacking energy: -208.638 Base-Backbone interact. energy: 1.198 local terms energy: -227.449803 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -57.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -647.531961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.531961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.531961 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -174.186 Base-Backbone interact. energy: -2.368 local terms energy: -228.237384 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -47.218 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -554.303695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.303695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303695 (E_RNA) where: Base-Base interactions energy: -346.531 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.643 local terms energy: -207.129462 where: bonds (distance) C4'-P energy: -46.079 bonds (distance) P-C4' energy: -49.238 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -565.391608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391608 (E_RNA) where: Base-Base interactions energy: -390.952 where: short stacking energy: -131.684 Base-Backbone interact. energy: -3.238 local terms energy: -171.201897 where: bonds (distance) C4'-P energy: -43.098 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -326.724992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.724992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.724992 (E_RNA) where: Base-Base interactions energy: -178.065 where: short stacking energy: -67.740 Base-Backbone interact. energy: -1.425 local terms energy: -147.235456 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -272.927318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927318 (E_RNA) where: Base-Base interactions energy: -142.267 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.624 local terms energy: -130.036873 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: 10.251 Dist. restrs. and SS energy: 0.000 (S_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: 400 Temperature: 0.900000 Total energy: -849.313702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.313702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.313702 (E_RNA) where: Base-Base interactions energy: -583.920 where: short stacking energy: -252.860 Base-Backbone interact. energy: -1.248 local terms energy: -264.146085 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -78.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -841.252833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.252833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.252833 (E_RNA) where: Base-Base interactions energy: -583.893 where: short stacking energy: -252.351 Base-Backbone interact. energy: -0.038 local terms energy: -257.322197 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -51.856 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 0.000 (S_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: 400 Temperature: 1.000000 Total energy: -753.370272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.370272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.370272 (E_RNA) where: Base-Base interactions energy: -507.961 where: short stacking energy: -245.128 Base-Backbone interact. energy: -0.948 local terms energy: -244.460970 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -48.917 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -71.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -772.987635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.987635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.987635 (E_RNA) where: Base-Base interactions energy: -531.532 where: short stacking energy: -244.210 Base-Backbone interact. energy: -0.700 local terms energy: -240.754880 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -49.671 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -39.380 tors. eta vs tors. theta energy: -67.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -650.106324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.106324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.106324 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -189.892 Base-Backbone interact. energy: 1.020 local terms energy: -224.440848 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -56.831 Dist. restrs. and SS energy: 0.000 (S_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: 400 Temperature: 1.150000 Total energy: -668.226896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.226896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.226896 (E_RNA) where: Base-Base interactions energy: -450.421 where: short stacking energy: -191.590 Base-Backbone interact. energy: -1.559 local terms energy: -216.247098 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -57.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -552.723065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.723065 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -149.362 Base-Backbone interact. energy: -0.217 local terms energy: -198.186498 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -44.046 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -542.097911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.097911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097911 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -153.013 Base-Backbone interact. energy: -2.200 local terms energy: -178.424224 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -362.677256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.677256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.677256 (E_RNA) where: Base-Base interactions energy: -192.831 where: short stacking energy: -96.059 Base-Backbone interact. energy: -0.175 local terms energy: -169.671244 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -10.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -293.870079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.870079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.870079 (E_RNA) where: Base-Base interactions energy: -138.727 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.171 local terms energy: -154.972146 where: bonds (distance) C4'-P energy: -35.960 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.000 (S_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: 401 Temperature: 0.900000 Total energy: -860.815146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.815146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.815146 (E_RNA) where: Base-Base interactions energy: -594.002 where: short stacking energy: -255.223 Base-Backbone interact. energy: -0.863 local terms energy: -265.950187 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -843.154777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.154777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.154777 (E_RNA) where: Base-Base interactions energy: -581.232 where: short stacking energy: -250.032 Base-Backbone interact. energy: -0.395 local terms energy: -261.527758 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -55.561 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -78.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -755.984655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.984655 (E_RNA) where: Base-Base interactions energy: -512.695 where: short stacking energy: -231.495 Base-Backbone interact. energy: -0.735 local terms energy: -242.554132 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -67.609 Dist. restrs. and SS energy: 0.000 (S_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: 401 Temperature: 1.050000 Total energy: -765.374092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.374092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.374092 (E_RNA) where: Base-Base interactions energy: -518.297 where: short stacking energy: -233.675 Base-Backbone interact. energy: -0.939 local terms energy: -246.138473 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.000 (S_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: 401 Temperature: 1.100000 Total energy: -668.041789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.041789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.041789 (E_RNA) where: Base-Base interactions energy: -454.901 where: short stacking energy: -205.540 Base-Backbone interact. energy: -0.867 local terms energy: -212.273887 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -39.330 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 0.000 (S_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: 401 Temperature: 1.150000 Total energy: -618.804744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.804744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804744 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -159.838 Base-Backbone interact. energy: -2.826 local terms energy: -180.987603 where: bonds (distance) C4'-P energy: -34.313 bonds (distance) P-C4' energy: -36.322 flat angles C4'-P-C4' energy: -42.737 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -551.052104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.052104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052104 (E_RNA) where: Base-Base interactions energy: -360.901 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.304 local terms energy: -189.847179 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -541.597846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.597846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597846 (E_RNA) where: Base-Base interactions energy: -362.114 where: short stacking energy: -152.359 Base-Backbone interact. energy: -0.951 local terms energy: -178.532943 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -40.678 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -321.513336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.513336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.513336 (E_RNA) where: Base-Base interactions energy: -180.412 where: short stacking energy: -80.410 Base-Backbone interact. energy: -0.575 local terms energy: -140.526172 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -36.947 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -311.970684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.970684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.970684 (E_RNA) where: Base-Base interactions energy: -157.077 where: short stacking energy: -81.884 Base-Backbone interact. energy: -1.472 local terms energy: -153.421594 where: bonds (distance) C4'-P energy: -43.116 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -5.169 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 0.900000 Total energy: -862.341664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.341664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.341664 (E_RNA) where: Base-Base interactions energy: -601.389 where: short stacking energy: -259.167 Base-Backbone interact. energy: -1.409 local terms energy: -259.543336 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -49.948 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -72.115 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 0.950000 Total energy: -828.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.465248 (E_RNA) where: Base-Base interactions energy: -570.720 where: short stacking energy: -253.707 Base-Backbone interact. energy: -0.931 local terms energy: -256.813951 where: bonds (distance) C4'-P energy: -48.602 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -78.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -737.142601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.142601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.142601 (E_RNA) where: Base-Base interactions energy: -490.011 where: short stacking energy: -215.461 Base-Backbone interact. energy: -2.095 local terms energy: -245.036301 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -48.578 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -67.178 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.050000 Total energy: -740.979076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.979076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.979076 (E_RNA) where: Base-Base interactions energy: -509.806 where: short stacking energy: -217.320 Base-Backbone interact. energy: -1.407 local terms energy: -229.765773 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -62.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -671.116175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.116175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116175 (E_RNA) where: Base-Base interactions energy: -458.158 where: short stacking energy: -189.367 Base-Backbone interact. energy: -1.338 local terms energy: -211.620977 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -36.749 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.150000 Total energy: -647.398087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.398087 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -202.351 Base-Backbone interact. energy: -0.549 local terms energy: -216.548986 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -54.137 Dist. restrs. and SS energy: 0.000 (S_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: 402 Temperature: 1.200000 Total energy: -524.399093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.399093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399093 (E_RNA) where: Base-Base interactions energy: -345.897 where: short stacking energy: -161.951 Base-Backbone interact. energy: -2.119 local terms energy: -176.383154 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -513.304021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.304021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.304021 (E_RNA) where: Base-Base interactions energy: -325.826 where: short stacking energy: -131.516 Base-Backbone interact. energy: -0.669 local terms energy: -186.809094 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -328.971821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.971821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.971821 (E_RNA) where: Base-Base interactions energy: -183.335 where: short stacking energy: -106.154 Base-Backbone interact. energy: -1.310 local terms energy: -144.326404 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -45.046 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -296.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.067420 (E_RNA) where: Base-Base interactions energy: -169.496 where: short stacking energy: -83.312 Base-Backbone interact. energy: 2.363 local terms energy: -128.934397 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -6.146 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 0.900000 Total energy: -855.575713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.575713 (E_RNA) where: Base-Base interactions energy: -594.982 where: short stacking energy: -251.917 Base-Backbone interact. energy: -0.844 local terms energy: -259.749237 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -74.571 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 0.950000 Total energy: -834.422378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.422378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.422378 (E_RNA) where: Base-Base interactions energy: -579.162 where: short stacking energy: -232.387 Base-Backbone interact. energy: -0.784 local terms energy: -254.475979 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -68.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -733.962413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.962413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.962413 (E_RNA) where: Base-Base interactions energy: -504.466 where: short stacking energy: -227.023 Base-Backbone interact. energy: 0.657 local terms energy: -230.152545 where: bonds (distance) C4'-P energy: -47.134 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -757.015809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.015809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.015809 (E_RNA) where: Base-Base interactions energy: -514.475 where: short stacking energy: -212.118 Base-Backbone interact. energy: -1.203 local terms energy: -241.338272 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -61.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -678.177227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.177227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.177227 (E_RNA) where: Base-Base interactions energy: -461.283 where: short stacking energy: -202.535 Base-Backbone interact. energy: 0.345 local terms energy: -217.238895 where: bonds (distance) C4'-P energy: -46.536 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 1.150000 Total energy: -622.548508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.548508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.548508 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -186.640 Base-Backbone interact. energy: 0.186 local terms energy: -190.135048 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_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: 403 Temperature: 1.200000 Total energy: -505.926922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.926922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.926922 (E_RNA) where: Base-Base interactions energy: -318.983 where: short stacking energy: -126.693 Base-Backbone interact. energy: -0.291 local terms energy: -186.652071 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -44.443 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -14.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -512.268228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.268228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.268228 (E_RNA) where: Base-Base interactions energy: -315.196 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.708 local terms energy: -196.364006 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -314.899714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.899714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.899714 (E_RNA) where: Base-Base interactions energy: -183.415 where: short stacking energy: -112.294 Base-Backbone interact. energy: -0.916 local terms energy: -130.568948 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -9.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -292.836807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.836807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.836807 (E_RNA) where: Base-Base interactions energy: -142.336 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.808 local terms energy: -149.692715 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -42.106 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -850.077449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.077449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.077449 (E_RNA) where: Base-Base interactions energy: -587.112 where: short stacking energy: -254.916 Base-Backbone interact. energy: -0.244 local terms energy: -262.721499 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: 0.000 (S_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: 404 Temperature: 0.950000 Total energy: -852.712852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.712852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.712852 (E_RNA) where: Base-Base interactions energy: -600.781 where: short stacking energy: -247.610 Base-Backbone interact. energy: -0.397 local terms energy: -251.535373 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -48.136 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -71.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -752.620752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.620752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.620752 (E_RNA) where: Base-Base interactions energy: -511.080 where: short stacking energy: -242.921 Base-Backbone interact. energy: -1.836 local terms energy: -239.704486 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -36.860 flat angles C4'-P-C4' energy: -55.675 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -748.194465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.194465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.194465 (E_RNA) where: Base-Base interactions energy: -517.596 where: short stacking energy: -222.675 Base-Backbone interact. energy: -0.195 local terms energy: -230.403520 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -52.579 flat angles C4'-P-C4' energy: -51.585 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -55.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -652.969243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.969243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.969243 (E_RNA) where: Base-Base interactions energy: -434.906 where: short stacking energy: -185.449 Base-Backbone interact. energy: 0.325 local terms energy: -218.388262 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -626.220798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.220798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.220798 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -174.415 Base-Backbone interact. energy: 0.647 local terms energy: -201.240120 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -543.863355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.863355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.863355 (E_RNA) where: Base-Base interactions energy: -356.841 where: short stacking energy: -165.112 Base-Backbone interact. energy: 1.268 local terms energy: -188.290000 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -440.625043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.625043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.625043 (E_RNA) where: Base-Base interactions energy: -266.626 where: short stacking energy: -111.977 Base-Backbone interact. energy: 0.047 local terms energy: -174.045956 where: bonds (distance) C4'-P energy: -47.373 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -47.059 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -14.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -308.803414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.803414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.803414 (E_RNA) where: Base-Base interactions energy: -151.478 where: short stacking energy: -89.771 Base-Backbone interact. energy: 1.698 local terms energy: -159.022899 where: bonds (distance) C4'-P energy: -40.777 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -325.880904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.880904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.880904 (E_RNA) where: Base-Base interactions energy: -178.969 where: short stacking energy: -81.412 Base-Backbone interact. energy: -0.983 local terms energy: -145.929250 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -8.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -867.961893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.961893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.961893 (E_RNA) where: Base-Base interactions energy: -600.344 where: short stacking energy: -260.932 Base-Backbone interact. energy: -0.521 local terms energy: -267.096398 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -50.344 flat angles C4'-P-C4' energy: -57.124 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 0.000 (S_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: 405 Temperature: 0.950000 Total energy: -841.398441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.398441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.398441 (E_RNA) where: Base-Base interactions energy: -585.606 where: short stacking energy: -254.739 Base-Backbone interact. energy: 0.048 local terms energy: -255.840639 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -48.480 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 0.000 (S_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: 405 Temperature: 1.000000 Total energy: -725.279489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.279489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.279489 (E_RNA) where: Base-Base interactions energy: -501.670 where: short stacking energy: -223.423 Base-Backbone interact. energy: -1.295 local terms energy: -222.314778 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -688.633030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.633030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.633030 (E_RNA) where: Base-Base interactions energy: -467.729 where: short stacking energy: -203.562 Base-Backbone interact. energy: 0.317 local terms energy: -221.221371 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -695.407004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.407004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.407004 (E_RNA) where: Base-Base interactions energy: -489.689 where: short stacking energy: -188.116 Base-Backbone interact. energy: 3.127 local terms energy: -208.845148 where: bonds (distance) C4'-P energy: -47.323 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -39.939 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.000 (S_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: 405 Temperature: 1.150000 Total energy: -666.741753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.741753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.741753 (E_RNA) where: Base-Base interactions energy: -449.166 where: short stacking energy: -196.587 Base-Backbone interact. energy: -0.789 local terms energy: -216.786501 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -508.963805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.963805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.963805 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -126.286 Base-Backbone interact. energy: -1.107 local terms energy: -184.725215 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -26.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -453.037154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.037154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.037154 (E_RNA) where: Base-Base interactions energy: -281.266 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.360 local terms energy: -171.410858 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -284.963283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.963283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.963283 (E_RNA) where: Base-Base interactions energy: -133.350 where: short stacking energy: -82.488 Base-Backbone interact. energy: -0.767 local terms energy: -150.846032 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -39.728 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -334.770679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.770679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.770679 (E_RNA) where: Base-Base interactions energy: -186.428 where: short stacking energy: -96.702 Base-Backbone interact. energy: -0.990 local terms energy: -147.352478 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -14.023 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 0.900000 Total energy: -868.802415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.802415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.802415 (E_RNA) where: Base-Base interactions energy: -601.490 where: short stacking energy: -254.643 Base-Backbone interact. energy: -0.670 local terms energy: -266.642739 where: bonds (distance) C4'-P energy: -45.962 bonds (distance) P-C4' energy: -49.033 flat angles C4'-P-C4' energy: -54.497 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -77.103 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 0.950000 Total energy: -826.118978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.118978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.118978 (E_RNA) where: Base-Base interactions energy: -574.696 where: short stacking energy: -237.769 Base-Backbone interact. energy: -1.591 local terms energy: -249.831719 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 1.000000 Total energy: -724.547520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.547520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.547520 (E_RNA) where: Base-Base interactions energy: -500.375 where: short stacking energy: -220.835 Base-Backbone interact. energy: -0.806 local terms energy: -223.367175 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -53.969 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 1.050000 Total energy: -679.633144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.633144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.633144 (E_RNA) where: Base-Base interactions energy: -458.591 where: short stacking energy: -203.043 Base-Backbone interact. energy: -0.951 local terms energy: -220.091104 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -47.515 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.000 (S_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: 406 Temperature: 1.100000 Total energy: -711.770729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.770729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.770729 (E_RNA) where: Base-Base interactions energy: -485.180 where: short stacking energy: -210.333 Base-Backbone interact. energy: -2.122 local terms energy: -224.468690 where: bonds (distance) C4'-P energy: -51.402 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -58.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -671.200017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.200017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.200017 (E_RNA) where: Base-Base interactions energy: -446.337 where: short stacking energy: -197.017 Base-Backbone interact. energy: -0.875 local terms energy: -223.988245 where: bonds (distance) C4'-P energy: -43.425 bonds (distance) P-C4' energy: -48.952 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -515.478905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478905 (E_RNA) where: Base-Base interactions energy: -326.912 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.494 local terms energy: -188.073410 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -504.967791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.967791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.967791 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.893 local terms energy: -191.696297 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -31.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -312.741448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.741448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.741448 (E_RNA) where: Base-Base interactions energy: -181.272 where: short stacking energy: -101.096 Base-Backbone interact. energy: 0.727 local terms energy: -132.197005 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -9.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -278.476245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.476245 (E_RNA) where: Base-Base interactions energy: -124.643 where: short stacking energy: -78.984 Base-Backbone interact. energy: 1.266 local terms energy: -155.099819 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 0.900000 Total energy: -851.919960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.919960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.919960 (E_RNA) where: Base-Base interactions energy: -588.915 where: short stacking energy: -246.381 Base-Backbone interact. energy: -0.404 local terms energy: -262.600518 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -72.922 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 0.950000 Total energy: -830.836435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.836435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.836435 (E_RNA) where: Base-Base interactions energy: -577.324 where: short stacking energy: -245.672 Base-Backbone interact. energy: -0.496 local terms energy: -253.015892 where: bonds (distance) C4'-P energy: -46.409 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -56.468 flat angles P-C4'-P energy: -37.181 tors. eta vs tors. theta energy: -71.819 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 1.000000 Total energy: -749.320855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.320855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.320855 (E_RNA) where: Base-Base interactions energy: -495.980 where: short stacking energy: -218.875 Base-Backbone interact. energy: -1.249 local terms energy: -252.091241 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -56.589 flat angles P-C4'-P energy: -39.776 tors. eta vs tors. theta energy: -60.635 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 1.050000 Total energy: -712.488727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.488727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.488727 (E_RNA) where: Base-Base interactions energy: -482.187 where: short stacking energy: -212.287 Base-Backbone interact. energy: 0.702 local terms energy: -231.003844 where: bonds (distance) C4'-P energy: -46.957 bonds (distance) P-C4' energy: -48.511 flat angles C4'-P-C4' energy: -48.663 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -56.761 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 1.100000 Total energy: -705.056130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.056130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.056130 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -198.387 Base-Backbone interact. energy: 0.461 local terms energy: -218.821451 where: bonds (distance) C4'-P energy: -41.426 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -52.942 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.000 (S_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: 407 Temperature: 1.150000 Total energy: -628.616216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.616216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.616216 (E_RNA) where: Base-Base interactions energy: -420.269 where: short stacking energy: -191.944 Base-Backbone interact. energy: -1.691 local terms energy: -206.656797 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -531.004515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.004515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004515 (E_RNA) where: Base-Base interactions energy: -336.566 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.955 local terms energy: -193.483093 where: bonds (distance) C4'-P energy: -45.122 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -38.957 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -431.680593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.680593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.680593 (E_RNA) where: Base-Base interactions energy: -257.326 where: short stacking energy: -116.633 Base-Backbone interact. energy: -1.042 local terms energy: -173.312030 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -288.304350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.304350 (E_RNA) where: Base-Base interactions energy: -136.818 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.533 local terms energy: -150.953344 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -291.536008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.536008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.536008 (E_RNA) where: Base-Base interactions energy: -146.797 where: short stacking energy: -94.482 Base-Backbone interact. energy: 5.054 local terms energy: -149.793924 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -10.712 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 0.900000 Total energy: -853.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.558957 (E_RNA) where: Base-Base interactions energy: -598.150 where: short stacking energy: -254.887 Base-Backbone interact. energy: -0.222 local terms energy: -255.187024 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -71.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -840.332264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.332264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.332264 (E_RNA) where: Base-Base interactions energy: -586.606 where: short stacking energy: -250.622 Base-Backbone interact. energy: -0.092 local terms energy: -253.634201 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -46.013 tors. eta vs tors. theta energy: -70.647 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.000000 Total energy: -774.163616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.163616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.163616 (E_RNA) where: Base-Base interactions energy: -527.153 where: short stacking energy: -230.385 Base-Backbone interact. energy: -0.644 local terms energy: -246.366447 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -51.574 flat angles C4'-P-C4' energy: -56.036 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.050000 Total energy: -725.751435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.751435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.751435 (E_RNA) where: Base-Base interactions energy: -493.613 where: short stacking energy: -214.157 Base-Backbone interact. energy: -0.508 local terms energy: -231.629446 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -699.307435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.307435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.307435 (E_RNA) where: Base-Base interactions energy: -488.212 where: short stacking energy: -214.134 Base-Backbone interact. energy: -0.510 local terms energy: -210.585234 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -59.280 Dist. restrs. and SS energy: 0.000 (S_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: 408 Temperature: 1.150000 Total energy: -668.245121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.245121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.245121 (E_RNA) where: Base-Base interactions energy: -458.414 where: short stacking energy: -210.602 Base-Backbone interact. energy: -1.956 local terms energy: -207.875149 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -57.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -488.385930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.385930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.385930 (E_RNA) where: Base-Base interactions energy: -290.260 where: short stacking energy: -133.176 Base-Backbone interact. energy: 0.973 local terms energy: -199.098330 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -484.449143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.449143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.449143 (E_RNA) where: Base-Base interactions energy: -314.989 where: short stacking energy: -142.251 Base-Backbone interact. energy: 4.134 local terms energy: -173.593624 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -349.154719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.154719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.154719 (E_RNA) where: Base-Base interactions energy: -168.365 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.836 local terms energy: -179.954381 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -51.072 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -21.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -301.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.371428 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -71.575 Base-Backbone interact. energy: 1.056 local terms energy: -154.581456 where: bonds (distance) C4'-P energy: -34.275 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_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: 409 Temperature: 0.900000 Total energy: -845.521323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.521323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.521323 (E_RNA) where: Base-Base interactions energy: -591.493 where: short stacking energy: -248.028 Base-Backbone interact. energy: -0.996 local terms energy: -253.031875 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -58.030 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -71.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -832.752776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.752776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.752776 (E_RNA) where: Base-Base interactions energy: -581.338 where: short stacking energy: -255.709 Base-Backbone interact. energy: 0.037 local terms energy: -251.451630 where: bonds (distance) C4'-P energy: -40.538 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -71.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -770.443100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.443100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.443100 (E_RNA) where: Base-Base interactions energy: -529.535 where: short stacking energy: -239.582 Base-Backbone interact. energy: -1.383 local terms energy: -239.525270 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -53.599 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -723.882067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.882067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.882067 (E_RNA) where: Base-Base interactions energy: -489.836 where: short stacking energy: -213.821 Base-Backbone interact. energy: -0.625 local terms energy: -233.421662 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -63.808 Dist. restrs. and SS energy: 0.000 (S_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: 409 Temperature: 1.100000 Total energy: -724.268803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.268803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.268803 (E_RNA) where: Base-Base interactions energy: -493.049 where: short stacking energy: -213.484 Base-Backbone interact. energy: -0.455 local terms energy: -230.764163 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.000 (S_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: 409 Temperature: 1.150000 Total energy: -654.655256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.655256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.655256 (E_RNA) where: Base-Base interactions energy: -437.544 where: short stacking energy: -195.447 Base-Backbone interact. energy: -0.356 local terms energy: -216.755485 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -473.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.306961 (E_RNA) where: Base-Base interactions energy: -301.522 where: short stacking energy: -137.458 Base-Backbone interact. energy: 0.398 local terms energy: -172.182631 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -529.926383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.926383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926383 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -140.444 Base-Backbone interact. energy: 2.246 local terms energy: -162.637321 where: bonds (distance) C4'-P energy: -39.095 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -346.664041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.664041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.664041 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -79.583 Base-Backbone interact. energy: 1.501 local terms energy: -158.358271 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -38.527 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -5.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -320.523862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.523862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.523862 (E_RNA) where: Base-Base interactions energy: -174.636 where: short stacking energy: -97.493 Base-Backbone interact. energy: -0.299 local terms energy: -145.588113 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 0.900000 Total energy: -853.179151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.179151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.179151 (E_RNA) where: Base-Base interactions energy: -599.802 where: short stacking energy: -251.520 Base-Backbone interact. energy: 0.129 local terms energy: -253.506154 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -51.034 flat angles P-C4'-P energy: -36.935 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 0.950000 Total energy: -836.750039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.750039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.750039 (E_RNA) where: Base-Base interactions energy: -564.858 where: short stacking energy: -231.652 Base-Backbone interact. energy: -1.825 local terms energy: -270.067639 where: bonds (distance) C4'-P energy: -42.406 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.000000 Total energy: -752.568810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.568810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.568810 (E_RNA) where: Base-Base interactions energy: -515.116 where: short stacking energy: -242.642 Base-Backbone interact. energy: -1.403 local terms energy: -236.049304 where: bonds (distance) C4'-P energy: -46.260 bonds (distance) P-C4' energy: -45.575 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -59.433 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.050000 Total energy: -736.377186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.377186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.377186 (E_RNA) where: Base-Base interactions energy: -494.569 where: short stacking energy: -220.773 Base-Backbone interact. energy: -1.403 local terms energy: -240.404514 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -66.149 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.100000 Total energy: -711.418539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.418539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.418539 (E_RNA) where: Base-Base interactions energy: -473.873 where: short stacking energy: -209.495 Base-Backbone interact. energy: -0.176 local terms energy: -237.369038 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -39.586 flat angles C4'-P-C4' energy: -54.677 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -55.394 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.150000 Total energy: -637.918060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.918060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.918060 (E_RNA) where: Base-Base interactions energy: -427.189 where: short stacking energy: -183.228 Base-Backbone interact. energy: -1.831 local terms energy: -208.898499 where: bonds (distance) C4'-P energy: -42.128 bonds (distance) P-C4' energy: -47.153 flat angles C4'-P-C4' energy: -42.186 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.000 (S_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: 410 Temperature: 1.200000 Total energy: -590.137338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.137338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137338 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -183.394 Base-Backbone interact. energy: -0.987 local terms energy: -194.849057 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -471.450821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.450821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.450821 (E_RNA) where: Base-Base interactions energy: -286.059 where: short stacking energy: -127.541 Base-Backbone interact. energy: 2.238 local terms energy: -187.629818 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -44.066 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -313.027042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.027042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.027042 (E_RNA) where: Base-Base interactions energy: -165.173 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.311 local terms energy: -147.543397 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -305.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.712029 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -77.972 Base-Backbone interact. energy: 0.316 local terms energy: -150.362117 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -44.737 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 0.900000 Total energy: -857.120783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.120783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.120783 (E_RNA) where: Base-Base interactions energy: -600.129 where: short stacking energy: -249.317 Base-Backbone interact. energy: -0.299 local terms energy: -256.692989 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -52.154 flat angles P-C4'-P energy: -33.276 tors. eta vs tors. theta energy: -75.323 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 0.950000 Total energy: -836.627559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.627559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.627559 (E_RNA) where: Base-Base interactions energy: -593.123 where: short stacking energy: -257.249 Base-Backbone interact. energy: -0.695 local terms energy: -242.809281 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 1.000000 Total energy: -763.937152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.937152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.937152 (E_RNA) where: Base-Base interactions energy: -521.539 where: short stacking energy: -235.053 Base-Backbone interact. energy: -1.467 local terms energy: -240.930374 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 1.050000 Total energy: -742.288009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.288009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.288009 (E_RNA) where: Base-Base interactions energy: -518.539 where: short stacking energy: -228.225 Base-Backbone interact. energy: -1.949 local terms energy: -221.799164 where: bonds (distance) C4'-P energy: -40.326 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -60.920 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 1.100000 Total energy: -702.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.756079 (E_RNA) where: Base-Base interactions energy: -467.785 where: short stacking energy: -203.683 Base-Backbone interact. energy: -0.399 local terms energy: -234.572016 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -56.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.424087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424087 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.615 local terms energy: -188.593325 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 0.000 (S_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: 411 Temperature: 1.200000 Total energy: -648.313769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.313769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.313769 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.629 local terms energy: -217.968234 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -40.603 flat angles C4'-P-C4' energy: -40.409 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -470.889940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.889940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.889940 (E_RNA) where: Base-Base interactions energy: -297.298 where: short stacking energy: -149.745 Base-Backbone interact. energy: 0.621 local terms energy: -174.213549 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -306.710128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.710128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.710128 (E_RNA) where: Base-Base interactions energy: -156.380 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.940 local terms energy: -149.390394 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -35.867 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -306.867239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.867239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.867239 (E_RNA) where: Base-Base interactions energy: -160.815 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.217 local terms energy: -145.834950 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -1.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -860.562031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.562031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.562031 (E_RNA) where: Base-Base interactions energy: -599.497 where: short stacking energy: -248.707 Base-Backbone interact. energy: -0.945 local terms energy: -260.119721 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -51.361 flat angles C4'-P-C4' energy: -50.398 flat angles P-C4'-P energy: -45.900 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -843.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.210643 (E_RNA) where: Base-Base interactions energy: -592.743 where: short stacking energy: -249.750 Base-Backbone interact. energy: -1.671 local terms energy: -248.795949 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -71.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -777.884385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.884385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.884385 (E_RNA) where: Base-Base interactions energy: -534.299 where: short stacking energy: -231.908 Base-Backbone interact. energy: -1.051 local terms energy: -242.534637 where: bonds (distance) C4'-P energy: -43.017 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -57.429 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -68.212 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.050000 Total energy: -733.281239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.281239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.281239 (E_RNA) where: Base-Base interactions energy: -492.125 where: short stacking energy: -229.664 Base-Backbone interact. energy: -2.072 local terms energy: -239.084344 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -44.652 flat angles C4'-P-C4' energy: -52.152 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.100000 Total energy: -693.810196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.810196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.810196 (E_RNA) where: Base-Base interactions energy: -463.433 where: short stacking energy: -202.053 Base-Backbone interact. energy: -1.406 local terms energy: -228.971213 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -593.303355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.303355 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -165.322 Base-Backbone interact. energy: -1.386 local terms energy: -198.713548 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_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: 412 Temperature: 1.200000 Total energy: -629.317116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.317116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.317116 (E_RNA) where: Base-Base interactions energy: -431.100 where: short stacking energy: -181.677 Base-Backbone interact. energy: 0.616 local terms energy: -198.833063 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -46.821 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -431.017930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.017930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.017930 (E_RNA) where: Base-Base interactions energy: -259.229 where: short stacking energy: -125.097 Base-Backbone interact. energy: 1.047 local terms energy: -172.836309 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -49.639 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -272.375671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.375671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.375671 (E_RNA) where: Base-Base interactions energy: -124.418 where: short stacking energy: -62.498 Base-Backbone interact. energy: -1.710 local terms energy: -146.247738 where: bonds (distance) C4'-P energy: -38.213 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: 2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -290.581022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.581022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.581022 (E_RNA) where: Base-Base interactions energy: -162.933 where: short stacking energy: -90.320 Base-Backbone interact. energy: -1.009 local terms energy: -126.638499 where: bonds (distance) C4'-P energy: -38.913 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -1.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -863.189388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.189388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.189388 (E_RNA) where: Base-Base interactions energy: -596.999 where: short stacking energy: -256.617 Base-Backbone interact. energy: -0.658 local terms energy: -265.532801 where: bonds (distance) C4'-P energy: -52.699 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -55.090 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 0.950000 Total energy: -834.452424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.452424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.452424 (E_RNA) where: Base-Base interactions energy: -588.064 where: short stacking energy: -246.272 Base-Backbone interact. energy: -0.738 local terms energy: -245.650817 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -71.884 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.000000 Total energy: -764.581165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.581165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.581165 (E_RNA) where: Base-Base interactions energy: -515.930 where: short stacking energy: -230.084 Base-Backbone interact. energy: -0.331 local terms energy: -248.319658 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -29.565 tors. eta vs tors. theta energy: -69.135 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.050000 Total energy: -730.148639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.148639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.148639 (E_RNA) where: Base-Base interactions energy: -494.485 where: short stacking energy: -227.520 Base-Backbone interact. energy: -1.458 local terms energy: -234.205201 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -61.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -677.537167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.537167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.537167 (E_RNA) where: Base-Base interactions energy: -466.001 where: short stacking energy: -215.459 Base-Backbone interact. energy: 1.547 local terms energy: -213.083858 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -43.814 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -54.293 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.150000 Total energy: -678.447288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.447288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.447288 (E_RNA) where: Base-Base interactions energy: -457.371 where: short stacking energy: -204.336 Base-Backbone interact. energy: -1.845 local terms energy: -219.231146 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.000 (S_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: 413 Temperature: 1.200000 Total energy: -590.882744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882744 (E_RNA) where: Base-Base interactions energy: -409.921 where: short stacking energy: -157.675 Base-Backbone interact. energy: 0.348 local terms energy: -181.309349 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -33.386 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -461.864953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.864953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.864953 (E_RNA) where: Base-Base interactions energy: -291.107 where: short stacking energy: -123.766 Base-Backbone interact. energy: -1.839 local terms energy: -168.919003 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -323.094190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094190 (E_RNA) where: Base-Base interactions energy: -165.604 where: short stacking energy: -77.352 Base-Backbone interact. energy: -0.569 local terms energy: -156.922066 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -38.339 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -275.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.052778 (E_RNA) where: Base-Base interactions energy: -133.870 where: short stacking energy: -70.237 Base-Backbone interact. energy: 4.060 local terms energy: -145.242477 where: bonds (distance) C4'-P energy: -35.032 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -39.193 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: 1.789 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 0.900000 Total energy: -864.864320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.864320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.864320 (E_RNA) where: Base-Base interactions energy: -598.877 where: short stacking energy: -250.521 Base-Backbone interact. energy: -0.464 local terms energy: -265.523427 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 0.950000 Total energy: -839.248960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.248960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.248960 (E_RNA) where: Base-Base interactions energy: -586.942 where: short stacking energy: -256.455 Base-Backbone interact. energy: -0.241 local terms energy: -252.066265 where: bonds (distance) C4'-P energy: -36.651 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -76.811 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 1.000000 Total energy: -770.312993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.312993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.312993 (E_RNA) where: Base-Base interactions energy: -525.589 where: short stacking energy: -238.224 Base-Backbone interact. energy: -1.057 local terms energy: -243.667312 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 1.050000 Total energy: -715.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.559591 (E_RNA) where: Base-Base interactions energy: -481.072 where: short stacking energy: -218.698 Base-Backbone interact. energy: -1.505 local terms energy: -232.982819 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -65.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -672.836615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.836615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.836615 (E_RNA) where: Base-Base interactions energy: -441.949 where: short stacking energy: -196.183 Base-Backbone interact. energy: 0.598 local terms energy: -231.485524 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -39.484 tors. eta vs tors. theta energy: -57.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -683.618659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.618659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.618659 (E_RNA) where: Base-Base interactions energy: -466.152 where: short stacking energy: -213.059 Base-Backbone interact. energy: -1.200 local terms energy: -216.266053 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.000 (S_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: 414 Temperature: 1.200000 Total energy: -646.211757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.211757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.211757 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -178.661 Base-Backbone interact. energy: -1.353 local terms energy: -197.544674 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -34.636 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -44.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -464.287109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.287109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.287109 (E_RNA) where: Base-Base interactions energy: -293.235 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.394 local terms energy: -170.658378 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -25.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -300.646188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.646188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.646188 (E_RNA) where: Base-Base interactions energy: -145.618 where: short stacking energy: -93.119 Base-Backbone interact. energy: 0.596 local terms energy: -155.624287 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -305.887194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.887194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.887194 (E_RNA) where: Base-Base interactions energy: -172.528 where: short stacking energy: -90.955 Base-Backbone interact. energy: -1.875 local terms energy: -131.483314 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -36.941 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 0.900000 Total energy: -873.370750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.370750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.370750 (E_RNA) where: Base-Base interactions energy: -601.431 where: short stacking energy: -264.277 Base-Backbone interact. energy: -0.243 local terms energy: -271.696905 where: bonds (distance) C4'-P energy: -45.714 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -54.335 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 0.950000 Total energy: -848.357911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.357911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.357911 (E_RNA) where: Base-Base interactions energy: -593.489 where: short stacking energy: -251.957 Base-Backbone interact. energy: -0.844 local terms energy: -254.025468 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -74.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -757.453473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.453473 (E_RNA) where: Base-Base interactions energy: -513.060 where: short stacking energy: -226.160 Base-Backbone interact. energy: -1.687 local terms energy: -242.707086 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -61.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -719.920425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.920425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.920425 (E_RNA) where: Base-Base interactions energy: -493.339 where: short stacking energy: -213.035 Base-Backbone interact. energy: 0.884 local terms energy: -227.465844 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -51.153 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -57.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -650.423244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.423244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.423244 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -193.729 Base-Backbone interact. energy: -0.844 local terms energy: -233.110014 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -671.868252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.868252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.868252 (E_RNA) where: Base-Base interactions energy: -457.711 where: short stacking energy: -194.683 Base-Backbone interact. energy: -1.213 local terms energy: -212.944848 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_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: 415 Temperature: 1.200000 Total energy: -637.624616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.624616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.624616 (E_RNA) where: Base-Base interactions energy: -444.995 where: short stacking energy: -197.891 Base-Backbone interact. energy: -0.349 local terms energy: -192.281125 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -445.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.296916 (E_RNA) where: Base-Base interactions energy: -275.108 where: short stacking energy: -133.994 Base-Backbone interact. energy: -0.996 local terms energy: -169.192665 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -303.892303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.892303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.892303 (E_RNA) where: Base-Base interactions energy: -151.662 where: short stacking energy: -89.917 Base-Backbone interact. energy: 1.947 local terms energy: -154.176826 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -307.508261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508261 (E_RNA) where: Base-Base interactions energy: -158.642 where: short stacking energy: -88.216 Base-Backbone interact. energy: -1.124 local terms energy: -147.742387 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -38.149 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 0.900000 Total energy: -855.251255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.251255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.251255 (E_RNA) where: Base-Base interactions energy: -596.558 where: short stacking energy: -244.523 Base-Backbone interact. energy: -1.994 local terms energy: -256.699194 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -839.828171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.828171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.828171 (E_RNA) where: Base-Base interactions energy: -580.388 where: short stacking energy: -252.913 Base-Backbone interact. energy: 0.666 local terms energy: -260.106264 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -55.798 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -73.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -751.177638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.177638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.177638 (E_RNA) where: Base-Base interactions energy: -513.352 where: short stacking energy: -223.104 Base-Backbone interact. energy: -0.366 local terms energy: -237.460016 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -55.382 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 1.050000 Total energy: -746.250942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.250942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.250942 (E_RNA) where: Base-Base interactions energy: -520.139 where: short stacking energy: -238.507 Base-Backbone interact. energy: 0.700 local terms energy: -226.811943 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -61.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -701.415939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.415939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.415939 (E_RNA) where: Base-Base interactions energy: -458.968 where: short stacking energy: -222.427 Base-Backbone interact. energy: -0.489 local terms energy: -241.959265 where: bonds (distance) C4'-P energy: -49.623 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -61.796 Dist. restrs. and SS energy: 0.000 (S_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: 416 Temperature: 1.150000 Total energy: -699.342966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.342966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.342966 (E_RNA) where: Base-Base interactions energy: -463.916 where: short stacking energy: -200.721 Base-Backbone interact. energy: -0.663 local terms energy: -234.764248 where: bonds (distance) C4'-P energy: -37.996 bonds (distance) P-C4' energy: -50.995 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -56.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -636.588563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.588563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.588563 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -171.606 Base-Backbone interact. energy: -1.304 local terms energy: -191.520573 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -403.569410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.569410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.569410 (E_RNA) where: Base-Base interactions energy: -248.513 where: short stacking energy: -115.235 Base-Backbone interact. energy: 0.062 local terms energy: -155.118604 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -337.158069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.158069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.158069 (E_RNA) where: Base-Base interactions energy: -171.514 where: short stacking energy: -102.740 Base-Backbone interact. energy: -0.874 local terms energy: -164.770261 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -268.979369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.979369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.979369 (E_RNA) where: Base-Base interactions energy: -128.606 where: short stacking energy: -84.916 Base-Backbone interact. energy: -0.139 local terms energy: -140.234761 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -5.376 Dist. restrs. and SS energy: 0.000 (S_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: 417 Temperature: 0.900000 Total energy: -853.827560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.827560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.827560 (E_RNA) where: Base-Base interactions energy: -596.612 where: short stacking energy: -264.888 Base-Backbone interact. energy: -0.626 local terms energy: -256.589399 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -58.811 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -843.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.327873 (E_RNA) where: Base-Base interactions energy: -597.673 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.211 local terms energy: -245.444049 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -70.549 Dist. restrs. and SS energy: 0.000 (S_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: 417 Temperature: 1.000000 Total energy: -773.598869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.598869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.598869 (E_RNA) where: Base-Base interactions energy: -528.613 where: short stacking energy: -237.801 Base-Backbone interact. energy: -1.551 local terms energy: -243.435282 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -54.352 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -62.222 Dist. restrs. and SS energy: 0.000 (S_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: 417 Temperature: 1.050000 Total energy: -733.991592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.991592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.991592 (E_RNA) where: Base-Base interactions energy: -495.440 where: short stacking energy: -197.662 Base-Backbone interact. energy: -1.777 local terms energy: -236.774201 where: bonds (distance) C4'-P energy: -47.411 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -53.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -708.668786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.668786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.668786 (E_RNA) where: Base-Base interactions energy: -475.292 where: short stacking energy: -223.561 Base-Backbone interact. energy: -0.313 local terms energy: -233.063514 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -40.222 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.000 (S_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: 417 Temperature: 1.150000 Total energy: -677.797796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.797796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.797796 (E_RNA) where: Base-Base interactions energy: -456.058 where: short stacking energy: -209.686 Base-Backbone interact. energy: -1.214 local terms energy: -220.525679 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -604.816925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816925 (E_RNA) where: Base-Base interactions energy: -431.489 where: short stacking energy: -164.535 Base-Backbone interact. energy: -1.772 local terms energy: -171.556155 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -433.391022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.391022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.391022 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -115.178 Base-Backbone interact. energy: -0.592 local terms energy: -173.366701 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -318.542343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.542343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.542343 (E_RNA) where: Base-Base interactions energy: -184.207 where: short stacking energy: -85.791 Base-Backbone interact. energy: -1.714 local terms energy: -132.621881 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -1.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -295.620361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620361 (E_RNA) where: Base-Base interactions energy: -146.619 where: short stacking energy: -77.610 Base-Backbone interact. energy: 0.992 local terms energy: -149.993731 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_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: 418 Temperature: 0.900000 Total energy: -864.150933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.150933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.150933 (E_RNA) where: Base-Base interactions energy: -595.220 where: short stacking energy: -263.021 Base-Backbone interact. energy: -1.228 local terms energy: -267.702495 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -49.660 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -854.308365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.308365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.308365 (E_RNA) where: Base-Base interactions energy: -599.597 where: short stacking energy: -245.451 Base-Backbone interact. energy: -1.047 local terms energy: -253.663483 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -73.022 Dist. restrs. and SS energy: 0.000 (S_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: 418 Temperature: 1.000000 Total energy: -784.737684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.737684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.737684 (E_RNA) where: Base-Base interactions energy: -526.786 where: short stacking energy: -232.741 Base-Backbone interact. energy: -1.605 local terms energy: -256.346999 where: bonds (distance) C4'-P energy: -52.133 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -57.732 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -729.078016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.078016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.078016 (E_RNA) where: Base-Base interactions energy: -503.017 where: short stacking energy: -211.616 Base-Backbone interact. energy: 0.303 local terms energy: -226.364138 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -31.180 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 0.000 (S_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: 418 Temperature: 1.100000 Total energy: -704.077733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.077733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.077733 (E_RNA) where: Base-Base interactions energy: -482.664 where: short stacking energy: -216.503 Base-Backbone interact. energy: -1.184 local terms energy: -220.229582 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -64.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -650.488581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.488581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.488581 (E_RNA) where: Base-Base interactions energy: -425.061 where: short stacking energy: -187.227 Base-Backbone interact. energy: -0.767 local terms energy: -224.660996 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -55.187 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -644.235446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.235446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.235446 (E_RNA) where: Base-Base interactions energy: -445.398 where: short stacking energy: -183.801 Base-Backbone interact. energy: -1.927 local terms energy: -196.909900 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -416.189283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.189283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.189283 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.486 local terms energy: -165.637653 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -344.241786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.241786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.241786 (E_RNA) where: Base-Base interactions energy: -192.988 where: short stacking energy: -97.968 Base-Backbone interact. energy: -1.993 local terms energy: -149.261156 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -309.575223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.575223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.575223 (E_RNA) where: Base-Base interactions energy: -154.418 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.498 local terms energy: -154.659766 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_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: 419 Temperature: 0.900000 Total energy: -867.479700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.479700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.479700 (E_RNA) where: Base-Base interactions energy: -603.506 where: short stacking energy: -254.392 Base-Backbone interact. energy: -0.333 local terms energy: -263.640478 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -52.770 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -835.582277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.582277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.582277 (E_RNA) where: Base-Base interactions energy: -579.063 where: short stacking energy: -236.339 Base-Backbone interact. energy: -0.557 local terms energy: -255.961937 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.000 (S_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: 419 Temperature: 1.000000 Total energy: -766.709281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.709281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.709281 (E_RNA) where: Base-Base interactions energy: -529.846 where: short stacking energy: -218.247 Base-Backbone interact. energy: -2.328 local terms energy: -234.535077 where: bonds (distance) C4'-P energy: -43.363 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -30.059 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.000 (S_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: 419 Temperature: 1.050000 Total energy: -725.611808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.611808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.611808 (E_RNA) where: Base-Base interactions energy: -498.006 where: short stacking energy: -205.810 Base-Backbone interact. energy: -1.913 local terms energy: -225.692950 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -56.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -713.342460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.342460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.342460 (E_RNA) where: Base-Base interactions energy: -487.437 where: short stacking energy: -207.772 Base-Backbone interact. energy: -1.366 local terms energy: -224.539058 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -59.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -660.519261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.519261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.519261 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -203.265 Base-Backbone interact. energy: -0.707 local terms energy: -215.326766 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -51.477 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -610.536480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.536480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.536480 (E_RNA) where: Base-Base interactions energy: -401.900 where: short stacking energy: -169.415 Base-Backbone interact. energy: -1.620 local terms energy: -207.017216 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -392.352198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.352198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.352198 (E_RNA) where: Base-Base interactions energy: -229.019 where: short stacking energy: -131.734 Base-Backbone interact. energy: 0.730 local terms energy: -164.063275 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -350.639820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.639820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639820 (E_RNA) where: Base-Base interactions energy: -201.899 where: short stacking energy: -109.204 Base-Backbone interact. energy: 2.416 local terms energy: -151.156941 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -303.446412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.446412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.446412 (E_RNA) where: Base-Base interactions energy: -150.975 where: short stacking energy: -87.827 Base-Backbone interact. energy: 1.460 local terms energy: -153.930770 where: bonds (distance) C4'-P energy: -41.121 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 0.900000 Total energy: -848.152934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.152934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.152934 (E_RNA) where: Base-Base interactions energy: -603.958 where: short stacking energy: -254.457 Base-Backbone interact. energy: -0.716 local terms energy: -243.478958 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 0.950000 Total energy: -849.292318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.292318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.292318 (E_RNA) where: Base-Base interactions energy: -591.559 where: short stacking energy: -256.164 Base-Backbone interact. energy: -0.812 local terms energy: -256.921139 where: bonds (distance) C4'-P energy: -43.970 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -49.968 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -77.926 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.000000 Total energy: -755.210462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.210462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.210462 (E_RNA) where: Base-Base interactions energy: -510.415 where: short stacking energy: -227.554 Base-Backbone interact. energy: -1.064 local terms energy: -243.731801 where: bonds (distance) C4'-P energy: -40.599 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -63.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -749.248092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.248092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.248092 (E_RNA) where: Base-Base interactions energy: -526.698 where: short stacking energy: -221.363 Base-Backbone interact. energy: -0.621 local terms energy: -221.929272 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.100000 Total energy: -723.002110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.002110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.002110 (E_RNA) where: Base-Base interactions energy: -500.510 where: short stacking energy: -206.967 Base-Backbone interact. energy: -1.202 local terms energy: -221.290255 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -54.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -678.373563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.373563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.373563 (E_RNA) where: Base-Base interactions energy: -465.787 where: short stacking energy: -212.444 Base-Backbone interact. energy: -1.352 local terms energy: -211.233993 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -55.265 Dist. restrs. and SS energy: 0.000 (S_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: 420 Temperature: 1.200000 Total energy: -566.587614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.587614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587614 (E_RNA) where: Base-Base interactions energy: -370.853 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.885 local terms energy: -194.849305 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -433.285475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.285475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.285475 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -112.460 Base-Backbone interact. energy: -0.849 local terms energy: -165.064578 where: bonds (distance) C4'-P energy: -35.347 bonds (distance) P-C4' energy: -45.091 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -341.537990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.537990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.537990 (E_RNA) where: Base-Base interactions energy: -208.239 where: short stacking energy: -109.796 Base-Backbone interact. energy: -1.520 local terms energy: -131.779414 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -11.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -283.727761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.727761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.727761 (E_RNA) where: Base-Base interactions energy: -154.037 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.764 local terms energy: -128.926355 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 0.900000 Total energy: -853.271970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.271970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.271970 (E_RNA) where: Base-Base interactions energy: -593.585 where: short stacking energy: -262.993 Base-Backbone interact. energy: -0.570 local terms energy: -259.116923 where: bonds (distance) C4'-P energy: -46.408 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -77.614 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 0.950000 Total energy: -853.731926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.731926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.731926 (E_RNA) where: Base-Base interactions energy: -595.374 where: short stacking energy: -245.583 Base-Backbone interact. energy: -0.637 local terms energy: -257.721600 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -47.500 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -75.780 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 1.000000 Total energy: -749.114701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.114701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.114701 (E_RNA) where: Base-Base interactions energy: -501.140 where: short stacking energy: -238.524 Base-Backbone interact. energy: -0.762 local terms energy: -247.212627 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -51.140 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 1.050000 Total energy: -742.178208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.178208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.178208 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -235.747 Base-Backbone interact. energy: -0.444 local terms energy: -238.407741 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -63.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -696.790956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.790956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.790956 (E_RNA) where: Base-Base interactions energy: -475.768 where: short stacking energy: -211.230 Base-Backbone interact. energy: -0.466 local terms energy: -220.556858 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -52.023 flat angles P-C4'-P energy: -31.363 tors. eta vs tors. theta energy: -52.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -624.818683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.818683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.818683 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -176.022 Base-Backbone interact. energy: -1.762 local terms energy: -198.615881 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.091 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_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: 421 Temperature: 1.200000 Total energy: -578.285104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285104 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -170.603 Base-Backbone interact. energy: 0.851 local terms energy: -184.649503 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -424.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.295520 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.988 local terms energy: -163.104724 where: bonds (distance) C4'-P energy: -42.256 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -327.561610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.561610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.561610 (E_RNA) where: Base-Base interactions energy: -163.912 where: short stacking energy: -97.021 Base-Backbone interact. energy: -1.132 local terms energy: -162.517812 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -291.951125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.951125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951125 (E_RNA) where: Base-Base interactions energy: -161.809 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.818 local terms energy: -129.324039 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -877.672580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.672580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.672580 (E_RNA) where: Base-Base interactions energy: -616.046 where: short stacking energy: -269.950 Base-Backbone interact. energy: -1.432 local terms energy: -260.194312 where: bonds (distance) C4'-P energy: -40.703 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -82.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -842.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.800381 (E_RNA) where: Base-Base interactions energy: -586.540 where: short stacking energy: -246.039 Base-Backbone interact. energy: 0.549 local terms energy: -256.809049 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -45.575 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -74.725 Dist. restrs. and SS energy: 0.000 (S_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: 422 Temperature: 1.000000 Total energy: -785.775375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.775375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.775375 (E_RNA) where: Base-Base interactions energy: -535.770 where: short stacking energy: -227.894 Base-Backbone interact. energy: -1.138 local terms energy: -248.867949 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -51.941 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -39.598 tors. eta vs tors. theta energy: -67.898 Dist. restrs. and SS energy: 0.000 (S_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: 422 Temperature: 1.050000 Total energy: -701.984370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.984370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.984370 (E_RNA) where: Base-Base interactions energy: -480.637 where: short stacking energy: -205.007 Base-Backbone interact. energy: -0.514 local terms energy: -220.833247 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.000 (S_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: 422 Temperature: 1.100000 Total energy: -739.452777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.452777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.452777 (E_RNA) where: Base-Base interactions energy: -508.647 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.985 local terms energy: -229.820506 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -39.271 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -70.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -646.444604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.444604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.444604 (E_RNA) where: Base-Base interactions energy: -445.072 where: short stacking energy: -198.256 Base-Backbone interact. energy: -4.123 local terms energy: -197.250160 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.000 (S_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: 422 Temperature: 1.200000 Total energy: -538.120833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.120833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.120833 (E_RNA) where: Base-Base interactions energy: -345.040 where: short stacking energy: -138.479 Base-Backbone interact. energy: -0.729 local terms energy: -192.351741 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -50.366 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -392.324159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.324159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.324159 (E_RNA) where: Base-Base interactions energy: -231.425 where: short stacking energy: -123.546 Base-Backbone interact. energy: -0.532 local terms energy: -160.366983 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -37.893 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -351.340826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.340826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.340826 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -121.260 Base-Backbone interact. energy: 0.311 local terms energy: -161.002947 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -308.692249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.692249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.692249 (E_RNA) where: Base-Base interactions energy: -162.548 where: short stacking energy: -96.318 Base-Backbone interact. energy: -1.120 local terms energy: -145.023845 where: bonds (distance) C4'-P energy: -35.711 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -876.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.812166 (E_RNA) where: Base-Base interactions energy: -602.138 where: short stacking energy: -258.169 Base-Backbone interact. energy: 1.466 local terms energy: -276.140238 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -40.809 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -844.135146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.135146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.135146 (E_RNA) where: Base-Base interactions energy: -584.792 where: short stacking energy: -254.135 Base-Backbone interact. energy: -0.133 local terms energy: -259.209881 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.530 tors. eta vs tors. theta energy: -72.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -776.250915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.250915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.250915 (E_RNA) where: Base-Base interactions energy: -527.474 where: short stacking energy: -230.660 Base-Backbone interact. energy: 0.228 local terms energy: -249.005045 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_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: 423 Temperature: 1.050000 Total energy: -750.913556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.913556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.913556 (E_RNA) where: Base-Base interactions energy: -501.322 where: short stacking energy: -225.246 Base-Backbone interact. energy: -1.519 local terms energy: -248.072936 where: bonds (distance) C4'-P energy: -49.276 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -36.194 tors. eta vs tors. theta energy: -67.902 Dist. restrs. and SS energy: 0.000 (S_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: 423 Temperature: 1.100000 Total energy: -647.559103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.559103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.559103 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -195.080 Base-Backbone interact. energy: -2.067 local terms energy: -208.115859 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -642.230857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.230857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.230857 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -185.596 Base-Backbone interact. energy: -2.529 local terms energy: -192.714714 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.000 (S_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: 423 Temperature: 1.200000 Total energy: -540.086766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.086766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.086766 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.833 local terms energy: -194.256908 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -39.482 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -333.343329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.343329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.343329 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -108.009 Base-Backbone interact. energy: 3.214 local terms energy: -160.874877 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -9.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -398.371697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.371697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371697 (E_RNA) where: Base-Base interactions energy: -264.597 where: short stacking energy: -121.726 Base-Backbone interact. energy: -0.562 local terms energy: -133.212595 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -19.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -269.177500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.177500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.177500 (E_RNA) where: Base-Base interactions energy: -128.330 where: short stacking energy: -83.725 Base-Backbone interact. energy: -1.595 local terms energy: -139.252902 where: bonds (distance) C4'-P energy: -35.738 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: 7.258 Dist. restrs. and SS energy: 0.000 (S_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: 424 Temperature: 0.900000 Total energy: -868.281742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.281742 (E_RNA) where: Base-Base interactions energy: -592.822 where: short stacking energy: -255.735 Base-Backbone interact. energy: 0.715 local terms energy: -276.175310 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -55.197 flat angles P-C4'-P energy: -45.092 tors. eta vs tors. theta energy: -75.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -851.193727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.193727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.193727 (E_RNA) where: Base-Base interactions energy: -585.892 where: short stacking energy: -254.712 Base-Backbone interact. energy: -0.043 local terms energy: -265.259210 where: bonds (distance) C4'-P energy: -50.785 bonds (distance) P-C4' energy: -50.147 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -37.177 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -743.748380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.748380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.748380 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -232.672 Base-Backbone interact. energy: 2.690 local terms energy: -233.498622 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -753.666497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.666497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.666497 (E_RNA) where: Base-Base interactions energy: -512.209 where: short stacking energy: -239.100 Base-Backbone interact. energy: -0.309 local terms energy: -241.148516 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -68.061 Dist. restrs. and SS energy: 0.000 (S_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: 424 Temperature: 1.100000 Total energy: -676.151422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.151422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.151422 (E_RNA) where: Base-Base interactions energy: -461.169 where: short stacking energy: -201.182 Base-Backbone interact. energy: -1.283 local terms energy: -213.699031 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -633.929560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.929560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.929560 (E_RNA) where: Base-Base interactions energy: -429.561 where: short stacking energy: -196.047 Base-Backbone interact. energy: 0.829 local terms energy: -205.197815 where: bonds (distance) C4'-P energy: -40.837 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.000 (S_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: 424 Temperature: 1.200000 Total energy: -531.481254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.481254 (E_RNA) where: Base-Base interactions energy: -350.751 where: short stacking energy: -139.647 Base-Backbone interact. energy: -1.351 local terms energy: -179.379814 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -20.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -311.109266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.109266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.109266 (E_RNA) where: Base-Base interactions energy: -163.655 where: short stacking energy: -88.909 Base-Backbone interact. energy: 0.553 local terms energy: -148.007374 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -431.010110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.010110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.010110 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -113.649 Base-Backbone interact. energy: -2.617 local terms energy: -198.610109 where: bonds (distance) C4'-P energy: -46.300 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -255.295803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.295803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.295803 (E_RNA) where: Base-Base interactions energy: -105.846 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.780 local terms energy: -148.670067 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_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: 425 Temperature: 0.900000 Total energy: -861.988875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.988875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.988875 (E_RNA) where: Base-Base interactions energy: -590.923 where: short stacking energy: -263.874 Base-Backbone interact. energy: -0.856 local terms energy: -270.209346 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -56.007 flat angles P-C4'-P energy: -37.021 tors. eta vs tors. theta energy: -75.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -842.543021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.543021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.543021 (E_RNA) where: Base-Base interactions energy: -578.194 where: short stacking energy: -253.855 Base-Backbone interact. energy: 0.551 local terms energy: -264.900160 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -55.394 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -77.277 Dist. restrs. and SS energy: 0.000 (S_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: 425 Temperature: 1.000000 Total energy: -782.581771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.581771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.581771 (E_RNA) where: Base-Base interactions energy: -541.137 where: short stacking energy: -224.711 Base-Backbone interact. energy: 0.752 local terms energy: -242.196840 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -62.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -763.793686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.793686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.793686 (E_RNA) where: Base-Base interactions energy: -527.064 where: short stacking energy: -237.196 Base-Backbone interact. energy: 1.445 local terms energy: -238.174711 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -53.858 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -71.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -649.480973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.480973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.480973 (E_RNA) where: Base-Base interactions energy: -435.543 where: short stacking energy: -185.950 Base-Backbone interact. energy: -0.947 local terms energy: -212.990805 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -658.168987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.168987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.168987 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -185.583 Base-Backbone interact. energy: -1.492 local terms energy: -219.981621 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -47.731 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -52.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -567.771114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771114 (E_RNA) where: Base-Base interactions energy: -367.127 where: short stacking energy: -162.449 Base-Backbone interact. energy: 0.457 local terms energy: -201.101053 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -413.698488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.698488 (E_RNA) where: Base-Base interactions energy: -257.942 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.201 local terms energy: -155.555870 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -300.529860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.529860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.529860 (E_RNA) where: Base-Base interactions energy: -161.710 where: short stacking energy: -99.715 Base-Backbone interact. energy: -0.589 local terms energy: -138.230872 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -220.987310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.987310 (E_RNA) where: Base-Base interactions energy: -70.649 where: short stacking energy: -61.581 Base-Backbone interact. energy: -0.512 local terms energy: -149.826403 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -876.969423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.969423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.969423 (E_RNA) where: Base-Base interactions energy: -622.586 where: short stacking energy: -261.817 Base-Backbone interact. energy: 0.668 local terms energy: -255.051255 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -50.885 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -75.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -852.877543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.877543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.877543 (E_RNA) where: Base-Base interactions energy: -593.595 where: short stacking energy: -241.095 Base-Backbone interact. energy: -1.106 local terms energy: -258.176681 where: bonds (distance) C4'-P energy: -49.079 bonds (distance) P-C4' energy: -52.723 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -36.063 tors. eta vs tors. theta energy: -73.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -772.193148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.193148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.193148 (E_RNA) where: Base-Base interactions energy: -513.951 where: short stacking energy: -243.433 Base-Backbone interact. energy: -0.352 local terms energy: -257.890199 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -762.777124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.777124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.777124 (E_RNA) where: Base-Base interactions energy: -530.183 where: short stacking energy: -234.934 Base-Backbone interact. energy: -2.506 local terms energy: -230.088471 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -51.765 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 0.000 (S_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: 426 Temperature: 1.100000 Total energy: -666.394786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.394786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.394786 (E_RNA) where: Base-Base interactions energy: -440.993 where: short stacking energy: -199.546 Base-Backbone interact. energy: 0.192 local terms energy: -225.593638 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -633.610686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.610686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.610686 (E_RNA) where: Base-Base interactions energy: -441.298 where: short stacking energy: -183.387 Base-Backbone interact. energy: -0.730 local terms energy: -191.581996 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -584.060792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.060792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.060792 (E_RNA) where: Base-Base interactions energy: -388.239 where: short stacking energy: -169.550 Base-Backbone interact. energy: -1.470 local terms energy: -194.352334 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -46.141 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -395.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256515 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -117.229 Base-Backbone interact. energy: 0.259 local terms energy: -155.357720 where: bonds (distance) C4'-P energy: -35.882 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -347.241823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.241823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.241823 (E_RNA) where: Base-Base interactions energy: -190.628 where: short stacking energy: -103.971 Base-Backbone interact. energy: 0.665 local terms energy: -157.278877 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -12.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -206.872590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.872590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.872590 (E_RNA) where: Base-Base interactions energy: -62.932 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.394 local terms energy: -143.546433 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: 4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -877.848913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.848913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.848913 (E_RNA) where: Base-Base interactions energy: -611.530 where: short stacking energy: -260.094 Base-Backbone interact. energy: -1.539 local terms energy: -264.780081 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -868.198322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.198322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.198322 (E_RNA) where: Base-Base interactions energy: -607.600 where: short stacking energy: -250.704 Base-Backbone interact. energy: -0.344 local terms energy: -260.254258 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -753.834415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.834415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.834415 (E_RNA) where: Base-Base interactions energy: -527.248 where: short stacking energy: -234.099 Base-Backbone interact. energy: -1.955 local terms energy: -224.631257 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -57.845 Dist. restrs. and SS energy: 0.000 (S_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: 427 Temperature: 1.050000 Total energy: -761.968212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.968212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.968212 (E_RNA) where: Base-Base interactions energy: -525.909 where: short stacking energy: -216.921 Base-Backbone interact. energy: -0.014 local terms energy: -236.045092 where: bonds (distance) C4'-P energy: -48.034 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -64.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -664.913117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.913117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.913117 (E_RNA) where: Base-Base interactions energy: -452.088 where: short stacking energy: -194.779 Base-Backbone interact. energy: -2.415 local terms energy: -210.409403 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -46.834 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -54.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -603.262231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262231 (E_RNA) where: Base-Base interactions energy: -399.578 where: short stacking energy: -167.838 Base-Backbone interact. energy: 0.133 local terms energy: -203.816647 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -54.701 flat angles C4'-P-C4' energy: -41.785 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -630.502900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.502900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.502900 (E_RNA) where: Base-Base interactions energy: -438.945 where: short stacking energy: -191.510 Base-Backbone interact. energy: -0.870 local terms energy: -190.687603 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -38.499 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -357.598737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.598737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.598737 (E_RNA) where: Base-Base interactions energy: -205.915 where: short stacking energy: -110.536 Base-Backbone interact. energy: -1.160 local terms energy: -150.524354 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -373.665654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.665654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.665654 (E_RNA) where: Base-Base interactions energy: -206.618 where: short stacking energy: -108.776 Base-Backbone interact. energy: -0.277 local terms energy: -166.770660 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -232.195318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.195318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.195318 (E_RNA) where: Base-Base interactions energy: -103.479 where: short stacking energy: -65.244 Base-Backbone interact. energy: -2.012 local terms energy: -126.704184 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -38.314 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 0.900000 Total energy: -865.799912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.799912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.799912 (E_RNA) where: Base-Base interactions energy: -598.431 where: short stacking energy: -243.679 Base-Backbone interact. energy: -1.054 local terms energy: -266.315471 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -42.959 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 0.950000 Total energy: -861.131749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.131749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.131749 (E_RNA) where: Base-Base interactions energy: -601.039 where: short stacking energy: -256.239 Base-Backbone interact. energy: -2.365 local terms energy: -257.728254 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -53.594 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -78.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -770.416041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.416041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.416041 (E_RNA) where: Base-Base interactions energy: -540.214 where: short stacking energy: -235.102 Base-Backbone interact. energy: -1.692 local terms energy: -228.510809 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -62.805 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 1.050000 Total energy: -712.591502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.591502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.591502 (E_RNA) where: Base-Base interactions energy: -488.231 where: short stacking energy: -195.668 Base-Backbone interact. energy: -2.563 local terms energy: -221.797966 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_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: 428 Temperature: 1.100000 Total energy: -681.285978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.285978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.285978 (E_RNA) where: Base-Base interactions energy: -457.517 where: short stacking energy: -202.045 Base-Backbone interact. energy: -0.742 local terms energy: -223.026660 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -653.200867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.200867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.200867 (E_RNA) where: Base-Base interactions energy: -446.430 where: short stacking energy: -200.694 Base-Backbone interact. energy: 3.611 local terms energy: -210.381935 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -57.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -650.786587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.786587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.786587 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -198.961 Base-Backbone interact. energy: -1.655 local terms energy: -212.165400 where: bonds (distance) C4'-P energy: -47.677 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -427.147610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.147610 (E_RNA) where: Base-Base interactions energy: -245.410 where: short stacking energy: -123.177 Base-Backbone interact. energy: 1.588 local terms energy: -183.326215 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -415.114740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.114740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.114740 (E_RNA) where: Base-Base interactions energy: -245.276 where: short stacking energy: -108.885 Base-Backbone interact. energy: -1.857 local terms energy: -167.982240 where: bonds (distance) C4'-P energy: -37.413 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -251.671787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.671787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.671787 (E_RNA) where: Base-Base interactions energy: -119.453 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.758 local terms energy: -131.460971 where: bonds (distance) C4'-P energy: -33.326 bonds (distance) P-C4' energy: -47.389 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 0.900000 Total energy: -869.699853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.699853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.699853 (E_RNA) where: Base-Base interactions energy: -602.679 where: short stacking energy: -258.063 Base-Backbone interact. energy: -1.215 local terms energy: -265.805990 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -57.799 flat angles P-C4'-P energy: -41.492 tors. eta vs tors. theta energy: -76.822 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 0.950000 Total energy: -853.972928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.972928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.972928 (E_RNA) where: Base-Base interactions energy: -607.048 where: short stacking energy: -268.299 Base-Backbone interact. energy: -1.248 local terms energy: -245.677518 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -48.042 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -75.819 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.000000 Total energy: -761.536002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.536002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.536002 (E_RNA) where: Base-Base interactions energy: -518.215 where: short stacking energy: -232.191 Base-Backbone interact. energy: -0.852 local terms energy: -242.469174 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -68.193 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.050000 Total energy: -721.492691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.492691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.492691 (E_RNA) where: Base-Base interactions energy: -496.981 where: short stacking energy: -215.839 Base-Backbone interact. energy: -1.102 local terms energy: -223.409857 where: bonds (distance) C4'-P energy: -44.790 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -46.999 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.100000 Total energy: -697.010460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.010460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.010460 (E_RNA) where: Base-Base interactions energy: -482.256 where: short stacking energy: -220.684 Base-Backbone interact. energy: -2.276 local terms energy: -212.478314 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -57.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -637.663849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.663849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.663849 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -191.272 Base-Backbone interact. energy: -0.696 local terms energy: -196.076883 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.000 (S_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: 429 Temperature: 1.200000 Total energy: -632.496487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.496487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.496487 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -187.256 Base-Backbone interact. energy: 0.348 local terms energy: -199.236856 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -363.097274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.097274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.097274 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.898 local terms energy: -163.011752 where: bonds (distance) C4'-P energy: -41.217 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -47.220 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -346.677379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.677379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.677379 (E_RNA) where: Base-Base interactions energy: -193.813 where: short stacking energy: -100.073 Base-Backbone interact. energy: -0.806 local terms energy: -152.057441 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -247.349262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.349262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.349262 (E_RNA) where: Base-Base interactions energy: -108.463 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.540 local terms energy: -138.346866 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_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: 430 Temperature: 0.900000 Total energy: -876.531542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.531542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.531542 (E_RNA) where: Base-Base interactions energy: -595.518 where: short stacking energy: -261.356 Base-Backbone interact. energy: -0.396 local terms energy: -280.617133 where: bonds (distance) C4'-P energy: -49.289 bonds (distance) P-C4' energy: -54.037 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -40.407 tors. eta vs tors. theta energy: -77.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -845.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.742105 (E_RNA) where: Base-Base interactions energy: -595.056 where: short stacking energy: -261.296 Base-Backbone interact. energy: -0.615 local terms energy: -250.070832 where: bonds (distance) C4'-P energy: -51.287 bonds (distance) P-C4' energy: -46.819 flat angles C4'-P-C4' energy: -46.828 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.000 (S_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: 430 Temperature: 1.000000 Total energy: -772.632518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.632518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.632518 (E_RNA) where: Base-Base interactions energy: -522.942 where: short stacking energy: -236.958 Base-Backbone interact. energy: -1.366 local terms energy: -248.324779 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -73.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -712.136592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.136592 (E_RNA) where: Base-Base interactions energy: -483.556 where: short stacking energy: -206.901 Base-Backbone interact. energy: -0.538 local terms energy: -228.041917 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 0.000 (S_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: 430 Temperature: 1.100000 Total energy: -706.128823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.128823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.128823 (E_RNA) where: Base-Base interactions energy: -473.759 where: short stacking energy: -207.573 Base-Backbone interact. energy: 0.321 local terms energy: -232.690743 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -46.929 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -59.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -629.543592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.543592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.543592 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -180.573 Base-Backbone interact. energy: -1.376 local terms energy: -200.288936 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -46.235 flat angles P-C4'-P energy: -31.586 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -602.530112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.530112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.530112 (E_RNA) where: Base-Base interactions energy: -406.416 where: short stacking energy: -185.929 Base-Backbone interact. energy: -1.777 local terms energy: -194.336849 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -46.114 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -377.019440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.019440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.019440 (E_RNA) where: Base-Base interactions energy: -228.322 where: short stacking energy: -109.920 Base-Backbone interact. energy: 1.014 local terms energy: -149.710877 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -37.090 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -419.895230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.895230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.895230 (E_RNA) where: Base-Base interactions energy: -242.344 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.735 local terms energy: -176.816862 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -213.329093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.329093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.329093 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -50.423 Base-Backbone interact. energy: 0.870 local terms energy: -148.576078 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -36.891 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: 5.386 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 0.900000 Total energy: -845.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.792503 (E_RNA) where: Base-Base interactions energy: -579.406 where: short stacking energy: -246.945 Base-Backbone interact. energy: -0.349 local terms energy: -266.038357 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -49.525 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -43.191 tors. eta vs tors. theta energy: -72.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -853.240117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.240117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.240117 (E_RNA) where: Base-Base interactions energy: -600.518 where: short stacking energy: -255.675 Base-Backbone interact. energy: -0.737 local terms energy: -251.985561 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -77.943 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 1.000000 Total energy: -773.335355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.335355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.335355 (E_RNA) where: Base-Base interactions energy: -520.289 where: short stacking energy: -239.697 Base-Backbone interact. energy: -1.660 local terms energy: -251.386512 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 1.050000 Total energy: -721.665318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.665318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.665318 (E_RNA) where: Base-Base interactions energy: -495.169 where: short stacking energy: -213.296 Base-Backbone interact. energy: 0.238 local terms energy: -226.734359 where: bonds (distance) C4'-P energy: -38.553 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -55.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -716.254392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.254392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.254392 (E_RNA) where: Base-Base interactions energy: -479.643 where: short stacking energy: -225.500 Base-Backbone interact. energy: -0.229 local terms energy: -236.382130 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -648.652784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.652784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.652784 (E_RNA) where: Base-Base interactions energy: -442.575 where: short stacking energy: -183.629 Base-Backbone interact. energy: -2.057 local terms energy: -204.021003 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -47.416 flat angles C4'-P-C4' energy: -40.974 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_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: 431 Temperature: 1.200000 Total energy: -598.540575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.540575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.540575 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -163.085 Base-Backbone interact. energy: -1.763 local terms energy: -205.900154 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -406.601989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.601989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.601989 (E_RNA) where: Base-Base interactions energy: -231.923 where: short stacking energy: -120.043 Base-Backbone interact. energy: -1.171 local terms energy: -173.508295 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -409.107953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.107953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.107953 (E_RNA) where: Base-Base interactions energy: -242.872 where: short stacking energy: -124.629 Base-Backbone interact. energy: 0.450 local terms energy: -166.686237 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -201.181040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.181040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.181040 (E_RNA) where: Base-Base interactions energy: -84.360 where: short stacking energy: -63.267 Base-Backbone interact. energy: 0.366 local terms energy: -117.187876 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: 9.395 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 0.900000 Total energy: -861.752968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.752968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.752968 (E_RNA) where: Base-Base interactions energy: -594.824 where: short stacking energy: -258.364 Base-Backbone interact. energy: -0.851 local terms energy: -266.078293 where: bonds (distance) C4'-P energy: -51.902 bonds (distance) P-C4' energy: -52.586 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -72.350 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 0.950000 Total energy: -856.128171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.128171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.128171 (E_RNA) where: Base-Base interactions energy: -597.022 where: short stacking energy: -236.977 Base-Backbone interact. energy: -0.991 local terms energy: -258.115433 where: bonds (distance) C4'-P energy: -51.197 bonds (distance) P-C4' energy: -49.616 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -70.133 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.000000 Total energy: -741.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.148238 (E_RNA) where: Base-Base interactions energy: -499.432 where: short stacking energy: -235.974 Base-Backbone interact. energy: -1.503 local terms energy: -240.213531 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.050000 Total energy: -763.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.072355 (E_RNA) where: Base-Base interactions energy: -523.566 where: short stacking energy: -230.657 Base-Backbone interact. energy: 2.616 local terms energy: -242.122144 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -717.663071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.663071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.663071 (E_RNA) where: Base-Base interactions energy: -485.764 where: short stacking energy: -214.263 Base-Backbone interact. energy: -0.431 local terms energy: -231.467773 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -53.349 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -62.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -652.914770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.914770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.914770 (E_RNA) where: Base-Base interactions energy: -453.429 where: short stacking energy: -178.978 Base-Backbone interact. energy: 0.586 local terms energy: -200.071347 where: bonds (distance) C4'-P energy: -48.074 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.200000 Total energy: -577.048455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.048455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.048455 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -160.866 Base-Backbone interact. energy: 0.408 local terms energy: -204.357758 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -40.801 flat angles P-C4'-P energy: -30.423 tors. eta vs tors. theta energy: -43.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -379.359246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.359246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359246 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -106.962 Base-Backbone interact. energy: -1.808 local terms energy: -165.338411 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -392.968844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.968844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.968844 (E_RNA) where: Base-Base interactions energy: -248.533 where: short stacking energy: -123.503 Base-Backbone interact. energy: 6.353 local terms energy: -150.789194 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -10.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -243.049183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.049183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.049183 (E_RNA) where: Base-Base interactions energy: -115.800 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.860 local terms energy: -126.388324 where: bonds (distance) C4'-P energy: -37.403 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -2.366 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 0.900000 Total energy: -855.873984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.873984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.873984 (E_RNA) where: Base-Base interactions energy: -594.262 where: short stacking energy: -267.809 Base-Backbone interact. energy: -0.773 local terms energy: -260.838982 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -40.944 tors. eta vs tors. theta energy: -77.969 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 0.950000 Total energy: -845.866527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.866527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.866527 (E_RNA) where: Base-Base interactions energy: -607.850 where: short stacking energy: -244.728 Base-Backbone interact. energy: -0.969 local terms energy: -237.047863 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -45.603 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -69.575 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 1.000000 Total energy: -741.674053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.674053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.674053 (E_RNA) where: Base-Base interactions energy: -511.398 where: short stacking energy: -203.132 Base-Backbone interact. energy: -0.927 local terms energy: -229.349087 where: bonds (distance) C4'-P energy: -49.695 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -55.392 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 1.050000 Total energy: -737.735723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.735723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.735723 (E_RNA) where: Base-Base interactions energy: -510.303 where: short stacking energy: -231.369 Base-Backbone interact. energy: -1.979 local terms energy: -225.453427 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 1.100000 Total energy: -715.394806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.394806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.394806 (E_RNA) where: Base-Base interactions energy: -493.845 where: short stacking energy: -226.552 Base-Backbone interact. energy: -0.403 local terms energy: -221.147253 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -59.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -656.799391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.799391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.799391 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -204.179 Base-Backbone interact. energy: -1.775 local terms energy: -217.231635 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -54.617 Dist. restrs. and SS energy: 0.000 (S_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: 433 Temperature: 1.200000 Total energy: -584.487749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.487749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487749 (E_RNA) where: Base-Base interactions energy: -382.465 where: short stacking energy: -156.494 Base-Backbone interact. energy: -1.812 local terms energy: -200.211379 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -40.317 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -454.487996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.487996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.487996 (E_RNA) where: Base-Base interactions energy: -282.994 where: short stacking energy: -139.348 Base-Backbone interact. energy: -0.809 local terms energy: -170.684173 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -38.195 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -391.891452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.891452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.891452 (E_RNA) where: Base-Base interactions energy: -215.206 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.471 local terms energy: -176.214159 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -221.114238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.114238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.114238 (E_RNA) where: Base-Base interactions energy: -83.460 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.209 local terms energy: -137.445691 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: 7.871 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 0.900000 Total energy: -873.338653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.338653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.338653 (E_RNA) where: Base-Base interactions energy: -605.392 where: short stacking energy: -254.995 Base-Backbone interact. energy: -0.215 local terms energy: -267.731598 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -53.324 flat angles P-C4'-P energy: -38.135 tors. eta vs tors. theta energy: -78.645 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 0.950000 Total energy: -838.988114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.988114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.988114 (E_RNA) where: Base-Base interactions energy: -594.132 where: short stacking energy: -240.749 Base-Backbone interact. energy: -2.283 local terms energy: -242.574039 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -70.659 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 1.000000 Total energy: -764.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.513886 (E_RNA) where: Base-Base interactions energy: -504.670 where: short stacking energy: -230.662 Base-Backbone interact. energy: 1.095 local terms energy: -260.938121 where: bonds (distance) C4'-P energy: -50.514 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -68.950 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 1.050000 Total energy: -698.477773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.477773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.477773 (E_RNA) where: Base-Base interactions energy: -481.288 where: short stacking energy: -196.478 Base-Backbone interact. energy: -0.382 local terms energy: -216.807384 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 1.100000 Total energy: -702.309990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.309990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.309990 (E_RNA) where: Base-Base interactions energy: -489.519 where: short stacking energy: -213.467 Base-Backbone interact. energy: -1.060 local terms energy: -211.731218 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -40.601 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -54.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -687.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.028399 (E_RNA) where: Base-Base interactions energy: -458.266 where: short stacking energy: -204.016 Base-Backbone interact. energy: -1.773 local terms energy: -226.990013 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -50.564 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -58.307 Dist. restrs. and SS energy: 0.000 (S_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: 434 Temperature: 1.200000 Total energy: -546.478812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.478812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.478812 (E_RNA) where: Base-Base interactions energy: -361.849 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.295 local terms energy: -184.334995 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -510.800108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.800108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.800108 (E_RNA) where: Base-Base interactions energy: -336.093 where: short stacking energy: -152.078 Base-Backbone interact. energy: -3.435 local terms energy: -171.272121 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -37.395 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -376.921376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.921376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.921376 (E_RNA) where: Base-Base interactions energy: -209.771 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.532 local terms energy: -166.619017 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -228.893846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.893846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.893846 (E_RNA) where: Base-Base interactions energy: -99.725 where: short stacking energy: -87.248 Base-Backbone interact. energy: -1.536 local terms energy: -127.633254 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -4.585 Dist. restrs. and SS energy: 0.000 (S_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: 435 Temperature: 0.900000 Total energy: -868.053348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.053348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.053348 (E_RNA) where: Base-Base interactions energy: -612.374 where: short stacking energy: -264.251 Base-Backbone interact. energy: -0.788 local terms energy: -254.891374 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -76.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -837.838469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.838469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.838469 (E_RNA) where: Base-Base interactions energy: -589.238 where: short stacking energy: -248.179 Base-Backbone interact. energy: 1.344 local terms energy: -249.943692 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -72.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -757.554688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.554688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.554688 (E_RNA) where: Base-Base interactions energy: -513.653 where: short stacking energy: -228.319 Base-Backbone interact. energy: -1.488 local terms energy: -242.413312 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -55.505 flat angles P-C4'-P energy: -40.907 tors. eta vs tors. theta energy: -61.753 Dist. restrs. and SS energy: 0.000 (S_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: 435 Temperature: 1.050000 Total energy: -716.595078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.595078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.595078 (E_RNA) where: Base-Base interactions energy: -474.467 where: short stacking energy: -217.335 Base-Backbone interact. energy: 1.005 local terms energy: -243.133296 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -43.398 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -654.684251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.684251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.684251 (E_RNA) where: Base-Base interactions energy: -438.798 where: short stacking energy: -182.875 Base-Backbone interact. energy: -1.239 local terms energy: -214.647845 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -665.949436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.949436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.949436 (E_RNA) where: Base-Base interactions energy: -452.540 where: short stacking energy: -190.421 Base-Backbone interact. energy: -0.232 local terms energy: -213.177104 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -573.585065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.585065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585065 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -170.098 Base-Backbone interact. energy: -0.988 local terms energy: -195.113239 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -48.892 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -494.080570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.080570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.080570 (E_RNA) where: Base-Base interactions energy: -333.681 where: short stacking energy: -134.237 Base-Backbone interact. energy: -1.172 local terms energy: -159.227661 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -364.972079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972079 (E_RNA) where: Base-Base interactions energy: -198.802 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.317 local terms energy: -165.853090 where: bonds (distance) C4'-P energy: -36.481 bonds (distance) P-C4' energy: -40.147 flat angles C4'-P-C4' energy: -38.006 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -225.567672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.567672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.567672 (E_RNA) where: Base-Base interactions energy: -99.110 where: short stacking energy: -78.051 Base-Backbone interact. energy: -0.506 local terms energy: -125.951861 where: bonds (distance) C4'-P energy: -31.921 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: 7.658 Dist. restrs. and SS energy: 0.000 (S_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: 436 Temperature: 0.900000 Total energy: -855.343870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.343870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.343870 (E_RNA) where: Base-Base interactions energy: -593.371 where: short stacking energy: -251.491 Base-Backbone interact. energy: -0.349 local terms energy: -261.623673 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -39.843 tors. eta vs tors. theta energy: -79.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -846.973739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.973739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.973739 (E_RNA) where: Base-Base interactions energy: -590.098 where: short stacking energy: -236.557 Base-Backbone interact. energy: 2.161 local terms energy: -259.036457 where: bonds (distance) C4'-P energy: -50.052 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -37.088 tors. eta vs tors. theta energy: -73.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -763.139343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.139343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.139343 (E_RNA) where: Base-Base interactions energy: -511.998 where: short stacking energy: -244.945 Base-Backbone interact. energy: 0.239 local terms energy: -251.379511 where: bonds (distance) C4'-P energy: -51.932 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.000 (S_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: 436 Temperature: 1.050000 Total energy: -733.856164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.856164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.856164 (E_RNA) where: Base-Base interactions energy: -512.928 where: short stacking energy: -227.030 Base-Backbone interact. energy: -1.006 local terms energy: -219.922577 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -65.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -693.267144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.267144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.267144 (E_RNA) where: Base-Base interactions energy: -457.844 where: short stacking energy: -207.457 Base-Backbone interact. energy: -0.577 local terms energy: -234.845415 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -52.584 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -59.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -650.520310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.520310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.520310 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -202.026 Base-Backbone interact. energy: -0.602 local terms energy: -219.131625 where: bonds (distance) C4'-P energy: -45.402 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_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: 436 Temperature: 1.200000 Total energy: -602.553698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.553698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553698 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -175.678 Base-Backbone interact. energy: 0.380 local terms energy: -205.555106 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -483.033580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.033580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.033580 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -119.798 Base-Backbone interact. energy: -2.409 local terms energy: -167.263838 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -45.193 flat angles C4'-P-C4' energy: -40.422 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -19.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -343.392264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.392264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.392264 (E_RNA) where: Base-Base interactions energy: -169.750 where: short stacking energy: -104.943 Base-Backbone interact. energy: -0.368 local terms energy: -173.274054 where: bonds (distance) C4'-P energy: -45.895 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -206.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.749179 (E_RNA) where: Base-Base interactions energy: -83.924 where: short stacking energy: -56.557 Base-Backbone interact. energy: -1.217 local terms energy: -121.608692 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: 2.925 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 0.900000 Total energy: -866.767918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.767918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.767918 (E_RNA) where: Base-Base interactions energy: -603.283 where: short stacking energy: -266.064 Base-Backbone interact. energy: -1.241 local terms energy: -262.243844 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -43.770 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -77.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -845.422109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.422109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.422109 (E_RNA) where: Base-Base interactions energy: -600.361 where: short stacking energy: -239.264 Base-Backbone interact. energy: -1.294 local terms energy: -243.766658 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -42.740 tors. eta vs tors. theta energy: -63.727 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.000000 Total energy: -753.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.603162 (E_RNA) where: Base-Base interactions energy: -515.303 where: short stacking energy: -216.912 Base-Backbone interact. energy: -1.762 local terms energy: -236.538306 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -55.157 flat angles P-C4'-P energy: -39.451 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.050000 Total energy: -735.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.905624 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -213.417 Base-Backbone interact. energy: -0.282 local terms energy: -245.956677 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -51.620 flat angles P-C4'-P energy: -40.716 tors. eta vs tors. theta energy: -57.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -683.039452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.039452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.039452 (E_RNA) where: Base-Base interactions energy: -486.626 where: short stacking energy: -202.837 Base-Backbone interact. energy: -0.715 local terms energy: -195.698115 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -657.440801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.440801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.440801 (E_RNA) where: Base-Base interactions energy: -456.198 where: short stacking energy: -209.089 Base-Backbone interact. energy: -1.033 local terms energy: -200.209640 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -28.684 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_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: 437 Temperature: 1.200000 Total energy: -595.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.716962 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -177.531 Base-Backbone interact. energy: -0.661 local terms energy: -189.383321 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -43.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -466.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.924715 (E_RNA) where: Base-Base interactions energy: -299.927 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.685 local terms energy: -166.312320 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -44.897 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -349.957355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.957355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.957355 (E_RNA) where: Base-Base interactions energy: -179.995 where: short stacking energy: -99.405 Base-Backbone interact. energy: -1.219 local terms energy: -168.743229 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -18.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -280.682146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.682146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.682146 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -82.411 Base-Backbone interact. energy: 0.709 local terms energy: -132.456960 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_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: 438 Temperature: 0.900000 Total energy: -877.274788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.274788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.274788 (E_RNA) where: Base-Base interactions energy: -611.949 where: short stacking energy: -255.316 Base-Backbone interact. energy: -1.040 local terms energy: -264.285897 where: bonds (distance) C4'-P energy: -48.936 bonds (distance) P-C4' energy: -50.054 flat angles C4'-P-C4' energy: -57.729 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -74.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -846.298372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.298372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.298372 (E_RNA) where: Base-Base interactions energy: -592.017 where: short stacking energy: -245.879 Base-Backbone interact. energy: -0.905 local terms energy: -253.376697 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -46.928 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -74.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -729.468989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.468989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.468989 (E_RNA) where: Base-Base interactions energy: -489.131 where: short stacking energy: -226.263 Base-Backbone interact. energy: 0.786 local terms energy: -241.123814 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -64.627 Dist. restrs. and SS energy: 0.000 (S_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: 438 Temperature: 1.050000 Total energy: -720.154028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.154028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.154028 (E_RNA) where: Base-Base interactions energy: -484.848 where: short stacking energy: -220.006 Base-Backbone interact. energy: -0.480 local terms energy: -234.825834 where: bonds (distance) C4'-P energy: -48.715 bonds (distance) P-C4' energy: -42.538 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -59.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -702.511888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.511888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.511888 (E_RNA) where: Base-Base interactions energy: -477.700 where: short stacking energy: -214.006 Base-Backbone interact. energy: -0.808 local terms energy: -224.003624 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -38.921 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -674.899825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.899825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.899825 (E_RNA) where: Base-Base interactions energy: -464.433 where: short stacking energy: -190.862 Base-Backbone interact. energy: -0.061 local terms energy: -210.405928 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -45.346 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_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: 438 Temperature: 1.200000 Total energy: -589.180034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.180034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.180034 (E_RNA) where: Base-Base interactions energy: -403.521 where: short stacking energy: -166.058 Base-Backbone interact. energy: 1.238 local terms energy: -186.897677 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -479.481935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.481935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.481935 (E_RNA) where: Base-Base interactions energy: -285.268 where: short stacking energy: -140.022 Base-Backbone interact. energy: -1.225 local terms energy: -192.989158 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -345.566776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.566776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.566776 (E_RNA) where: Base-Base interactions energy: -210.455 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.737 local terms energy: -134.375084 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -306.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.948688 (E_RNA) where: Base-Base interactions energy: -163.879 where: short stacking energy: -89.244 Base-Backbone interact. energy: -1.995 local terms energy: -141.075526 where: bonds (distance) C4'-P energy: -36.233 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 0.900000 Total energy: -869.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.608463 (E_RNA) where: Base-Base interactions energy: -603.375 where: short stacking energy: -251.776 Base-Backbone interact. energy: -0.328 local terms energy: -265.906045 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -54.287 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 0.950000 Total energy: -838.827433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.827433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.827433 (E_RNA) where: Base-Base interactions energy: -589.259 where: short stacking energy: -240.991 Base-Backbone interact. energy: -1.264 local terms energy: -248.304341 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 1.000000 Total energy: -728.853565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.853565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.853565 (E_RNA) where: Base-Base interactions energy: -481.734 where: short stacking energy: -204.561 Base-Backbone interact. energy: -0.432 local terms energy: -246.687024 where: bonds (distance) C4'-P energy: -49.207 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -37.134 tors. eta vs tors. theta energy: -58.441 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 1.050000 Total energy: -754.443595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.443595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.443595 (E_RNA) where: Base-Base interactions energy: -500.284 where: short stacking energy: -225.553 Base-Backbone interact. energy: -1.110 local terms energy: -253.049616 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -39.762 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 0.000 (S_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: 439 Temperature: 1.100000 Total energy: -721.883369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.883369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.883369 (E_RNA) where: Base-Base interactions energy: -489.144 where: short stacking energy: -209.370 Base-Backbone interact. energy: -0.019 local terms energy: -232.719795 where: bonds (distance) C4'-P energy: -40.386 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -67.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -630.324231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.324231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.324231 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -186.831 Base-Backbone interact. energy: 0.707 local terms energy: -205.619508 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -541.089082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.089082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.089082 (E_RNA) where: Base-Base interactions energy: -365.009 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.555 local terms energy: -175.525546 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -40.937 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -469.921754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.921754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.921754 (E_RNA) where: Base-Base interactions energy: -304.726 where: short stacking energy: -142.806 Base-Backbone interact. energy: -0.709 local terms energy: -164.486230 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -372.025703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025703 (E_RNA) where: Base-Base interactions energy: -208.143 where: short stacking energy: -114.923 Base-Backbone interact. energy: 0.794 local terms energy: -164.676926 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -277.284032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.284032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.284032 (E_RNA) where: Base-Base interactions energy: -131.334 where: short stacking energy: -73.972 Base-Backbone interact. energy: 0.349 local terms energy: -146.298942 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -36.342 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -4.701 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 0.900000 Total energy: -860.245531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.245531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.245531 (E_RNA) where: Base-Base interactions energy: -597.876 where: short stacking energy: -238.733 Base-Backbone interact. energy: -1.209 local terms energy: -261.160415 where: bonds (distance) C4'-P energy: -52.818 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -50.939 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -70.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -840.974537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.974537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.974537 (E_RNA) where: Base-Base interactions energy: -588.310 where: short stacking energy: -243.620 Base-Backbone interact. energy: -1.117 local terms energy: -251.547255 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -37.121 tors. eta vs tors. theta energy: -67.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -735.681350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.681350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.681350 (E_RNA) where: Base-Base interactions energy: -501.045 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.430 local terms energy: -234.206529 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -60.052 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.050000 Total energy: -699.848261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.848261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.848261 (E_RNA) where: Base-Base interactions energy: -481.919 where: short stacking energy: -219.511 Base-Backbone interact. energy: 0.269 local terms energy: -218.199109 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -39.730 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.100000 Total energy: -686.141846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.141846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.141846 (E_RNA) where: Base-Base interactions energy: -469.280 where: short stacking energy: -207.853 Base-Backbone interact. energy: 1.152 local terms energy: -218.013904 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -617.406105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.406105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.406105 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -185.538 Base-Backbone interact. energy: -0.728 local terms energy: -203.668546 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -42.069 Dist. restrs. and SS energy: 0.000 (S_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: 440 Temperature: 1.200000 Total energy: -525.975579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.975579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.975579 (E_RNA) where: Base-Base interactions energy: -333.579 where: short stacking energy: -135.375 Base-Backbone interact. energy: 3.207 local terms energy: -195.603377 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -56.386 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -458.793784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.793784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.793784 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.466 local terms energy: -186.870596 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -33.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -362.945535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.945535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.945535 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -115.272 Base-Backbone interact. energy: -1.403 local terms energy: -156.012900 where: bonds (distance) C4'-P energy: -38.716 bonds (distance) P-C4' energy: -34.819 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -307.995366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.995366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.995366 (E_RNA) where: Base-Base interactions energy: -159.589 where: short stacking energy: -76.475 Base-Backbone interact. energy: -1.269 local terms energy: -147.137903 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 0.900000 Total energy: -861.421617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.421617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.421617 (E_RNA) where: Base-Base interactions energy: -591.051 where: short stacking energy: -242.994 Base-Backbone interact. energy: -1.067 local terms energy: -269.304071 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -73.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -859.133409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.133409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.133409 (E_RNA) where: Base-Base interactions energy: -607.811 where: short stacking energy: -263.144 Base-Backbone interact. energy: -0.333 local terms energy: -250.989330 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -60.860 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -742.498069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.498069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.498069 (E_RNA) where: Base-Base interactions energy: -512.816 where: short stacking energy: -212.306 Base-Backbone interact. energy: -1.724 local terms energy: -227.957651 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -39.721 tors. eta vs tors. theta energy: -59.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -725.344845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.344845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.344845 (E_RNA) where: Base-Base interactions energy: -498.930 where: short stacking energy: -225.246 Base-Backbone interact. energy: -1.006 local terms energy: -225.408504 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -48.846 flat angles C4'-P-C4' energy: -46.623 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -718.241287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.241287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.241287 (E_RNA) where: Base-Base interactions energy: -489.845 where: short stacking energy: -220.351 Base-Backbone interact. energy: -1.282 local terms energy: -227.113960 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -41.056 flat angles C4'-P-C4' energy: -51.202 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -628.823674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.823674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.823674 (E_RNA) where: Base-Base interactions energy: -419.606 where: short stacking energy: -188.737 Base-Backbone interact. energy: 0.961 local terms energy: -210.178337 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_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: 441 Temperature: 1.200000 Total energy: -537.705617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.705617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.705617 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.005 local terms energy: -193.577930 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -439.510703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.510703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.510703 (E_RNA) where: Base-Base interactions energy: -267.028 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.344 local terms energy: -172.138558 where: bonds (distance) C4'-P energy: -33.725 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -369.876867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.876867 (E_RNA) where: Base-Base interactions energy: -222.282 where: short stacking energy: -111.645 Base-Backbone interact. energy: 2.186 local terms energy: -149.780093 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -275.649710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.649710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.649710 (E_RNA) where: Base-Base interactions energy: -141.552 where: short stacking energy: -83.339 Base-Backbone interact. energy: 0.305 local terms energy: -134.402009 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -38.154 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -860.384452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.384452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.384452 (E_RNA) where: Base-Base interactions energy: -602.392 where: short stacking energy: -248.857 Base-Backbone interact. energy: -2.937 local terms energy: -255.055176 where: bonds (distance) C4'-P energy: -49.406 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -70.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -838.226989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.226989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.226989 (E_RNA) where: Base-Base interactions energy: -598.899 where: short stacking energy: -241.802 Base-Backbone interact. energy: 0.776 local terms energy: -240.103738 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -67.557 Dist. restrs. and SS energy: 0.000 (S_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: 442 Temperature: 1.000000 Total energy: -762.205401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.205401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.205401 (E_RNA) where: Base-Base interactions energy: -503.411 where: short stacking energy: -235.251 Base-Backbone interact. energy: -0.544 local terms energy: -258.250250 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -49.773 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: 0.000 (S_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: 442 Temperature: 1.050000 Total energy: -738.910154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.910154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.910154 (E_RNA) where: Base-Base interactions energy: -497.702 where: short stacking energy: -229.463 Base-Backbone interact. energy: 1.746 local terms energy: -242.953712 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -38.899 tors. eta vs tors. theta energy: -66.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -730.226402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.226402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.226402 (E_RNA) where: Base-Base interactions energy: -503.024 where: short stacking energy: -222.068 Base-Backbone interact. energy: -0.519 local terms energy: -226.683263 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -61.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -645.578143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.578143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.578143 (E_RNA) where: Base-Base interactions energy: -444.464 where: short stacking energy: -194.060 Base-Backbone interact. energy: 1.628 local terms energy: -202.742173 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -45.389 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -52.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -538.529383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.529383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.529383 (E_RNA) where: Base-Base interactions energy: -343.811 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.508 local terms energy: -194.210733 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -433.549039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.549039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.549039 (E_RNA) where: Base-Base interactions energy: -276.727 where: short stacking energy: -125.994 Base-Backbone interact. energy: 2.925 local terms energy: -159.746200 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -327.152692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.152692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.152692 (E_RNA) where: Base-Base interactions energy: -173.816 where: short stacking energy: -103.329 Base-Backbone interact. energy: 0.426 local terms energy: -153.762157 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -44.977 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -257.142932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.142932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.142932 (E_RNA) where: Base-Base interactions energy: -110.298 where: short stacking energy: -77.920 Base-Backbone interact. energy: -0.565 local terms energy: -146.279469 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -856.672664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.672664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.672664 (E_RNA) where: Base-Base interactions energy: -587.113 where: short stacking energy: -247.789 Base-Backbone interact. energy: -0.175 local terms energy: -269.384420 where: bonds (distance) C4'-P energy: -48.807 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -78.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -836.246684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.246684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.246684 (E_RNA) where: Base-Base interactions energy: -598.098 where: short stacking energy: -251.444 Base-Backbone interact. energy: -0.380 local terms energy: -237.768782 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.000000 Total energy: -767.681503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.681503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.681503 (E_RNA) where: Base-Base interactions energy: -522.732 where: short stacking energy: -243.619 Base-Backbone interact. energy: 0.132 local terms energy: -245.081201 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -50.918 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -71.030 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.050000 Total energy: -750.918369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.918369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.918369 (E_RNA) where: Base-Base interactions energy: -506.786 where: short stacking energy: -228.027 Base-Backbone interact. energy: -1.245 local terms energy: -242.886813 where: bonds (distance) C4'-P energy: -52.831 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.100000 Total energy: -682.660967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.660967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.660967 (E_RNA) where: Base-Base interactions energy: -464.511 where: short stacking energy: -203.709 Base-Backbone interact. energy: -1.466 local terms energy: -216.684571 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -54.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -622.418791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.418791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.418791 (E_RNA) where: Base-Base interactions energy: -417.157 where: short stacking energy: -192.288 Base-Backbone interact. energy: 0.208 local terms energy: -205.470321 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_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: 443 Temperature: 1.200000 Total energy: -545.422088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.422088 (E_RNA) where: Base-Base interactions energy: -357.692 where: short stacking energy: -154.416 Base-Backbone interact. energy: -1.302 local terms energy: -186.427662 where: bonds (distance) C4'-P energy: -36.254 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -47.126 flat angles P-C4'-P energy: -39.984 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -497.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838758 (E_RNA) where: Base-Base interactions energy: -288.462 where: short stacking energy: -141.707 Base-Backbone interact. energy: -1.533 local terms energy: -207.843308 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -59.150 flat angles C4'-P-C4' energy: -51.322 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -338.690241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.690241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.690241 (E_RNA) where: Base-Base interactions energy: -199.080 where: short stacking energy: -107.189 Base-Backbone interact. energy: -1.487 local terms energy: -138.123216 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -17.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -236.287617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.287617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.287617 (E_RNA) where: Base-Base interactions energy: -80.966 where: short stacking energy: -75.298 Base-Backbone interact. energy: 0.265 local terms energy: -155.586941 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 0.900000 Total energy: -852.602454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.602454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.602454 (E_RNA) where: Base-Base interactions energy: -593.791 where: short stacking energy: -253.482 Base-Backbone interact. energy: -1.292 local terms energy: -257.519067 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -846.384026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.384026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.384026 (E_RNA) where: Base-Base interactions energy: -590.085 where: short stacking energy: -236.872 Base-Backbone interact. energy: -1.368 local terms energy: -254.931479 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -72.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -757.517297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.517297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.517297 (E_RNA) where: Base-Base interactions energy: -498.139 where: short stacking energy: -224.041 Base-Backbone interact. energy: -1.258 local terms energy: -258.120144 where: bonds (distance) C4'-P energy: -49.376 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -59.078 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -721.378992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.378992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.378992 (E_RNA) where: Base-Base interactions energy: -497.881 where: short stacking energy: -214.914 Base-Backbone interact. energy: -0.420 local terms energy: -223.078026 where: bonds (distance) C4'-P energy: -43.299 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.000 (S_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: 444 Temperature: 1.100000 Total energy: -692.772387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.772387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.772387 (E_RNA) where: Base-Base interactions energy: -473.692 where: short stacking energy: -212.135 Base-Backbone interact. energy: 1.229 local terms energy: -220.309190 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -56.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -648.230814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.230814 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -199.278 Base-Backbone interact. energy: 0.063 local terms energy: -203.923199 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -491.437925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.437925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437925 (E_RNA) where: Base-Base interactions energy: -302.887 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.189 local terms energy: -188.361882 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -508.392129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.392129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392129 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -134.447 Base-Backbone interact. energy: -0.912 local terms energy: -172.720684 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -334.691831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.691831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.691831 (E_RNA) where: Base-Base interactions energy: -190.767 where: short stacking energy: -104.170 Base-Backbone interact. energy: -1.608 local terms energy: -142.316915 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -213.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346256 (E_RNA) where: Base-Base interactions energy: -79.777 where: short stacking energy: -77.001 Base-Backbone interact. energy: 0.966 local terms energy: -134.534956 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 0.900000 Total energy: -845.440602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.440602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.440602 (E_RNA) where: Base-Base interactions energy: -591.102 where: short stacking energy: -250.195 Base-Backbone interact. energy: 0.200 local terms energy: -254.537644 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -68.080 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 0.950000 Total energy: -807.361284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.361284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.361284 (E_RNA) where: Base-Base interactions energy: -555.872 where: short stacking energy: -249.746 Base-Backbone interact. energy: -0.276 local terms energy: -251.213516 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -65.392 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.000000 Total energy: -845.714745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.714745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.714745 (E_RNA) where: Base-Base interactions energy: -601.396 where: short stacking energy: -247.734 Base-Backbone interact. energy: -1.417 local terms energy: -242.902062 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -71.532 Dist. restrs. and SS energy: 0.000 (S_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: 445 Temperature: 1.050000 Total energy: -726.866448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.866448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.866448 (E_RNA) where: Base-Base interactions energy: -498.320 where: short stacking energy: -219.739 Base-Backbone interact. energy: -0.901 local terms energy: -227.645280 where: bonds (distance) C4'-P energy: -48.050 bonds (distance) P-C4' energy: -43.933 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -669.691836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.691836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.691836 (E_RNA) where: Base-Base interactions energy: -463.116 where: short stacking energy: -208.768 Base-Backbone interact. energy: -1.921 local terms energy: -204.654131 where: bonds (distance) C4'-P energy: -38.049 bonds (distance) P-C4' energy: -43.543 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -642.674885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.674885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.674885 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -194.481 Base-Backbone interact. energy: 0.622 local terms energy: -210.991783 where: bonds (distance) C4'-P energy: -34.266 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -463.520992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.520992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.520992 (E_RNA) where: Base-Base interactions energy: -281.909 where: short stacking energy: -145.164 Base-Backbone interact. energy: 0.432 local terms energy: -182.044014 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -509.394113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.394113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.394113 (E_RNA) where: Base-Base interactions energy: -342.641 where: short stacking energy: -142.971 Base-Backbone interact. energy: 1.468 local terms energy: -168.220759 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -39.090 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -30.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -327.540278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540278 (E_RNA) where: Base-Base interactions energy: -172.949 where: short stacking energy: -96.919 Base-Backbone interact. energy: -1.472 local terms energy: -153.119704 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -211.049316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.049316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.049316 (E_RNA) where: Base-Base interactions energy: -72.371 where: short stacking energy: -57.510 Base-Backbone interact. energy: -0.998 local terms energy: -137.680380 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: 4.098 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 0.900000 Total energy: -841.587113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.587113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.587113 (E_RNA) where: Base-Base interactions energy: -588.590 where: short stacking energy: -231.933 Base-Backbone interact. energy: -2.099 local terms energy: -250.898313 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -54.703 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -66.428 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 0.950000 Total energy: -803.407607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.407607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.407607 (E_RNA) where: Base-Base interactions energy: -564.537 where: short stacking energy: -239.711 Base-Backbone interact. energy: -0.485 local terms energy: -238.385118 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -65.273 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.000000 Total energy: -828.595169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.595169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.595169 (E_RNA) where: Base-Base interactions energy: -591.907 where: short stacking energy: -250.949 Base-Backbone interact. energy: -2.091 local terms energy: -234.596993 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -67.340 Dist. restrs. and SS energy: 0.000 (S_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: 446 Temperature: 1.050000 Total energy: -708.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.967654 (E_RNA) where: Base-Base interactions energy: -480.653 where: short stacking energy: -208.084 Base-Backbone interact. energy: -1.100 local terms energy: -227.214114 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -52.363 flat angles P-C4'-P energy: -34.659 tors. eta vs tors. theta energy: -56.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -693.836114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.836114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.836114 (E_RNA) where: Base-Base interactions energy: -472.220 where: short stacking energy: -224.030 Base-Backbone interact. energy: 1.538 local terms energy: -223.154076 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -56.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -657.502606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.502606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.502606 (E_RNA) where: Base-Base interactions energy: -427.123 where: short stacking energy: -208.360 Base-Backbone interact. energy: -0.334 local terms energy: -230.045475 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -563.294615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.294615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.294615 (E_RNA) where: Base-Base interactions energy: -356.979 where: short stacking energy: -150.796 Base-Backbone interact. energy: -1.464 local terms energy: -204.852371 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -478.872769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872769 (E_RNA) where: Base-Base interactions energy: -319.560 where: short stacking energy: -130.467 Base-Backbone interact. energy: -0.705 local terms energy: -158.607885 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -323.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.785701 (E_RNA) where: Base-Base interactions energy: -174.573 where: short stacking energy: -75.469 Base-Backbone interact. energy: -0.430 local terms energy: -148.782943 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -35.746 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -201.449745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.449745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.449745 (E_RNA) where: Base-Base interactions energy: -68.031 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.803 local terms energy: -132.615746 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: 6.604 Dist. restrs. and SS energy: 0.000 (S_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: 447 Temperature: 0.900000 Total energy: -864.036906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.036906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.036906 (E_RNA) where: Base-Base interactions energy: -607.994 where: short stacking energy: -245.648 Base-Backbone interact. energy: -1.116 local terms energy: -254.926285 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -51.595 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -67.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -847.449244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.449244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.449244 (E_RNA) where: Base-Base interactions energy: -591.763 where: short stacking energy: -249.398 Base-Backbone interact. energy: -1.230 local terms energy: -254.456551 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -49.484 flat angles C4'-P-C4' energy: -55.174 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -72.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -764.988871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.988871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.988871 (E_RNA) where: Base-Base interactions energy: -533.254 where: short stacking energy: -217.305 Base-Backbone interact. energy: -1.207 local terms energy: -230.528042 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -54.563 Dist. restrs. and SS energy: 0.000 (S_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: 447 Temperature: 1.050000 Total energy: -706.939012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.939012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.939012 (E_RNA) where: Base-Base interactions energy: -467.909 where: short stacking energy: -221.144 Base-Backbone interact. energy: -0.480 local terms energy: -238.550293 where: bonds (distance) C4'-P energy: -50.076 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -702.536512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.536512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.536512 (E_RNA) where: Base-Base interactions energy: -477.885 where: short stacking energy: -203.991 Base-Backbone interact. energy: -0.149 local terms energy: -224.502496 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -35.877 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -669.215212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.215212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.215212 (E_RNA) where: Base-Base interactions energy: -449.100 where: short stacking energy: -181.638 Base-Backbone interact. energy: -1.014 local terms energy: -219.101827 where: bonds (distance) C4'-P energy: -41.275 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -51.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -577.728978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.728978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.728978 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -168.136 Base-Backbone interact. energy: -0.744 local terms energy: -210.111770 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -447.299374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.299374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.299374 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -132.658 Base-Backbone interact. energy: -1.210 local terms energy: -175.193146 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -38.795 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -348.118002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.118002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.118002 (E_RNA) where: Base-Base interactions energy: -179.985 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.675 local terms energy: -167.457477 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -36.105 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -18.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -227.245909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.245909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.245909 (E_RNA) where: Base-Base interactions energy: -84.958 where: short stacking energy: -66.835 Base-Backbone interact. energy: 1.502 local terms energy: -143.789474 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -872.564836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.564836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.564836 (E_RNA) where: Base-Base interactions energy: -603.429 where: short stacking energy: -265.207 Base-Backbone interact. energy: -1.610 local terms energy: -267.525345 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -848.203301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.203301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.203301 (E_RNA) where: Base-Base interactions energy: -601.505 where: short stacking energy: -247.716 Base-Backbone interact. energy: -0.711 local terms energy: -245.986909 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -34.454 tors. eta vs tors. theta energy: -66.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -754.569360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.569360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.569360 (E_RNA) where: Base-Base interactions energy: -521.759 where: short stacking energy: -223.101 Base-Backbone interact. energy: -2.198 local terms energy: -230.612268 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 0.000 (S_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: 448 Temperature: 1.050000 Total energy: -735.319962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.319962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.319962 (E_RNA) where: Base-Base interactions energy: -510.792 where: short stacking energy: -226.627 Base-Backbone interact. energy: -0.478 local terms energy: -224.050099 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -48.064 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -38.561 tors. eta vs tors. theta energy: -52.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -710.228337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.228337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.228337 (E_RNA) where: Base-Base interactions energy: -485.027 where: short stacking energy: -212.585 Base-Backbone interact. energy: 2.016 local terms energy: -227.217452 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -42.841 tors. eta vs tors. theta energy: -56.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -683.754482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.754482 (E_RNA) where: Base-Base interactions energy: -467.615 where: short stacking energy: -198.967 Base-Backbone interact. energy: -0.401 local terms energy: -215.738593 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.000 (S_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: 448 Temperature: 1.200000 Total energy: -582.109927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.109927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109927 (E_RNA) where: Base-Base interactions energy: -387.231 where: short stacking energy: -178.261 Base-Backbone interact. energy: -0.961 local terms energy: -193.917829 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -42.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -432.236221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.236221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.236221 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -121.390 Base-Backbone interact. energy: -1.140 local terms energy: -179.749775 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -28.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -337.390497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.390497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.390497 (E_RNA) where: Base-Base interactions energy: -176.190 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.036 local terms energy: -161.165247 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -228.081702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.081702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.081702 (E_RNA) where: Base-Base interactions energy: -99.096 where: short stacking energy: -77.647 Base-Backbone interact. energy: -1.280 local terms energy: -127.705523 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: 3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -862.970919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.970919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.970919 (E_RNA) where: Base-Base interactions energy: -598.014 where: short stacking energy: -254.578 Base-Backbone interact. energy: 1.345 local terms energy: -266.302071 where: bonds (distance) C4'-P energy: -49.743 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -76.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -853.068276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.068276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.068276 (E_RNA) where: Base-Base interactions energy: -609.698 where: short stacking energy: -251.023 Base-Backbone interact. energy: 0.162 local terms energy: -243.531907 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -48.190 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -68.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -761.989613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.989613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.989613 (E_RNA) where: Base-Base interactions energy: -528.275 where: short stacking energy: -241.851 Base-Backbone interact. energy: 0.418 local terms energy: -234.132864 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -52.386 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -58.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -746.309506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.309506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.309506 (E_RNA) where: Base-Base interactions energy: -512.441 where: short stacking energy: -222.410 Base-Backbone interact. energy: 0.296 local terms energy: -234.164127 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -61.418 Dist. restrs. and SS energy: 0.000 (S_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: 449 Temperature: 1.100000 Total energy: -722.933457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.933457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.933457 (E_RNA) where: Base-Base interactions energy: -489.963 where: short stacking energy: -209.159 Base-Backbone interact. energy: -0.038 local terms energy: -232.931978 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -48.277 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -575.544341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.544341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544341 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -173.987 Base-Backbone interact. energy: -0.358 local terms energy: -197.945931 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -624.389265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.389265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.389265 (E_RNA) where: Base-Base interactions energy: -427.862 where: short stacking energy: -185.417 Base-Backbone interact. energy: -1.275 local terms energy: -195.251705 where: bonds (distance) C4'-P energy: -45.238 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -442.648973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.648973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.648973 (E_RNA) where: Base-Base interactions energy: -269.275 where: short stacking energy: -134.022 Base-Backbone interact. energy: -1.118 local terms energy: -172.255779 where: bonds (distance) C4'-P energy: -51.469 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -363.320839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.320839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.320839 (E_RNA) where: Base-Base interactions energy: -187.268 where: short stacking energy: -117.313 Base-Backbone interact. energy: -0.406 local terms energy: -175.646996 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -203.555651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.555651 (E_RNA) where: Base-Base interactions energy: -76.655 where: short stacking energy: -64.121 Base-Backbone interact. energy: -0.796 local terms energy: -126.104997 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -40.470 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: 9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -865.425967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.425967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.425967 (E_RNA) where: Base-Base interactions energy: -599.501 where: short stacking energy: -234.904 Base-Backbone interact. energy: -0.560 local terms energy: -265.364581 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -868.249584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.249584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.249584 (E_RNA) where: Base-Base interactions energy: -598.683 where: short stacking energy: -258.940 Base-Backbone interact. energy: -2.739 local terms energy: -266.828093 where: bonds (distance) C4'-P energy: -48.397 bonds (distance) P-C4' energy: -49.627 flat angles C4'-P-C4' energy: -55.341 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -78.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -748.174103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.174103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.174103 (E_RNA) where: Base-Base interactions energy: -518.514 where: short stacking energy: -222.888 Base-Backbone interact. energy: -1.174 local terms energy: -228.485343 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -39.631 tors. eta vs tors. theta energy: -60.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -762.390079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.390079 (E_RNA) where: Base-Base interactions energy: -519.884 where: short stacking energy: -228.970 Base-Backbone interact. energy: -2.425 local terms energy: -240.080717 where: bonds (distance) C4'-P energy: -46.310 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -69.071 Dist. restrs. and SS energy: 0.000 (S_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: 450 Temperature: 1.100000 Total energy: -722.327908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.327908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.327908 (E_RNA) where: Base-Base interactions energy: -483.404 where: short stacking energy: -223.943 Base-Backbone interact. energy: -0.214 local terms energy: -238.710499 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -59.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -577.834977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.834977 (E_RNA) where: Base-Base interactions energy: -390.541 where: short stacking energy: -155.130 Base-Backbone interact. energy: 6.371 local terms energy: -193.665544 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -37.566 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -650.986182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.986182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.986182 (E_RNA) where: Base-Base interactions energy: -444.450 where: short stacking energy: -200.556 Base-Backbone interact. energy: 1.892 local terms energy: -208.428253 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -48.276 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -53.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -433.358550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.358550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.358550 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.657 local terms energy: -178.512636 where: bonds (distance) C4'-P energy: -35.459 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -335.015469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.015469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.015469 (E_RNA) where: Base-Base interactions energy: -180.006 where: short stacking energy: -102.341 Base-Backbone interact. energy: 0.002 local terms energy: -155.011422 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -228.649109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.649109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649109 (E_RNA) where: Base-Base interactions energy: -85.992 where: short stacking energy: -77.435 Base-Backbone interact. energy: 0.707 local terms energy: -143.363870 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -884.414232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.414232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.414232 (E_RNA) where: Base-Base interactions energy: -621.626 where: short stacking energy: -261.207 Base-Backbone interact. energy: -0.097 local terms energy: -262.691405 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -53.680 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -74.478 Dist. restrs. and SS energy: 0.000 (S_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: 451 Temperature: 0.950000 Total energy: -856.720283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.720283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.720283 (E_RNA) where: Base-Base interactions energy: -591.624 where: short stacking energy: -245.664 Base-Backbone interact. energy: -1.676 local terms energy: -263.420938 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -54.530 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -78.525 Dist. restrs. and SS energy: 0.000 (S_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: 451 Temperature: 1.000000 Total energy: -741.257436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.257436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.257436 (E_RNA) where: Base-Base interactions energy: -502.225 where: short stacking energy: -204.898 Base-Backbone interact. energy: -1.291 local terms energy: -237.741446 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -61.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -757.018950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.018950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.018950 (E_RNA) where: Base-Base interactions energy: -517.528 where: short stacking energy: -229.254 Base-Backbone interact. energy: -1.057 local terms energy: -238.434204 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -59.015 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -57.435 Dist. restrs. and SS energy: 0.000 (S_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: 451 Temperature: 1.100000 Total energy: -713.664816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.664816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.664816 (E_RNA) where: Base-Base interactions energy: -488.649 where: short stacking energy: -207.191 Base-Backbone interact. energy: -1.622 local terms energy: -223.393876 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -55.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -624.445616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.445616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.445616 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -187.812 Base-Backbone interact. energy: 1.217 local terms energy: -204.549916 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -37.748 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -558.679727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679727 (E_RNA) where: Base-Base interactions energy: -362.190 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.697 local terms energy: -195.792863 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -50.595 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -422.781917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.781917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.781917 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -126.105 Base-Backbone interact. energy: 5.169 local terms energy: -164.823707 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -32.009 tors. eta vs tors. theta energy: -16.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -360.667515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.667515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.667515 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -86.645 Base-Backbone interact. energy: 0.520 local terms energy: -161.461489 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -259.719718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.719718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.719718 (E_RNA) where: Base-Base interactions energy: -111.670 where: short stacking energy: -64.777 Base-Backbone interact. energy: 3.709 local terms energy: -151.758879 where: bonds (distance) C4'-P energy: -40.194 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 0.900000 Total energy: -880.417084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.417084 (E_RNA) where: Base-Base interactions energy: -614.308 where: short stacking energy: -250.627 Base-Backbone interact. energy: -0.232 local terms energy: -265.876430 where: bonds (distance) C4'-P energy: -50.941 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 0.950000 Total energy: -861.387417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.387417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.387417 (E_RNA) where: Base-Base interactions energy: -598.919 where: short stacking energy: -265.609 Base-Backbone interact. energy: -0.967 local terms energy: -261.501150 where: bonds (distance) C4'-P energy: -46.326 bonds (distance) P-C4' energy: -48.864 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -769.094603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.094603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.094603 (E_RNA) where: Base-Base interactions energy: -524.945 where: short stacking energy: -245.546 Base-Backbone interact. energy: -1.264 local terms energy: -242.886030 where: bonds (distance) C4'-P energy: -51.471 bonds (distance) P-C4' energy: -44.407 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -68.168 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 1.050000 Total energy: -741.791424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.791424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.791424 (E_RNA) where: Base-Base interactions energy: -496.074 where: short stacking energy: -213.608 Base-Backbone interact. energy: -1.518 local terms energy: -244.199284 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -63.235 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 1.100000 Total energy: -692.828685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.828685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.828685 (E_RNA) where: Base-Base interactions energy: -461.705 where: short stacking energy: -205.981 Base-Backbone interact. energy: -1.759 local terms energy: -229.365187 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -35.338 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 0.000 (S_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: 452 Temperature: 1.150000 Total energy: -666.270936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.270936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.270936 (E_RNA) where: Base-Base interactions energy: -459.655 where: short stacking energy: -192.655 Base-Backbone interact. energy: -1.011 local terms energy: -205.604480 where: bonds (distance) C4'-P energy: -40.216 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -573.644902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644902 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -151.995 Base-Backbone interact. energy: -0.652 local terms energy: -192.612089 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -39.569 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -419.681553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.681553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681553 (E_RNA) where: Base-Base interactions energy: -247.339 where: short stacking energy: -130.213 Base-Backbone interact. energy: -0.800 local terms energy: -171.542654 where: bonds (distance) C4'-P energy: -39.222 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -27.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -234.763180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.763180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.763180 (E_RNA) where: Base-Base interactions energy: -93.881 where: short stacking energy: -75.124 Base-Backbone interact. energy: 0.792 local terms energy: -141.673488 where: bonds (distance) C4'-P energy: -42.477 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -285.092904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.092904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.092904 (E_RNA) where: Base-Base interactions energy: -159.568 where: short stacking energy: -77.645 Base-Backbone interact. energy: 3.078 local terms energy: -128.603107 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: 1.759 Dist. restrs. and SS energy: 0.000 (S_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: 453 Temperature: 0.900000 Total energy: -870.653539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.653539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.653539 (E_RNA) where: Base-Base interactions energy: -612.775 where: short stacking energy: -253.269 Base-Backbone interact. energy: 1.654 local terms energy: -259.532233 where: bonds (distance) C4'-P energy: -54.671 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.000 (S_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: 453 Temperature: 0.950000 Total energy: -870.706182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.706182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.706182 (E_RNA) where: Base-Base interactions energy: -616.398 where: short stacking energy: -260.147 Base-Backbone interact. energy: -2.499 local terms energy: -251.809924 where: bonds (distance) C4'-P energy: -36.135 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -56.454 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -78.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -792.075409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.075409 (E_RNA) where: Base-Base interactions energy: -551.176 where: short stacking energy: -243.384 Base-Backbone interact. energy: -0.928 local terms energy: -239.970696 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -52.733 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 0.000 (S_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: 453 Temperature: 1.050000 Total energy: -725.021685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.021685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.021685 (E_RNA) where: Base-Base interactions energy: -495.487 where: short stacking energy: -247.567 Base-Backbone interact. energy: -2.985 local terms energy: -226.550247 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -664.424507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.424507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.424507 (E_RNA) where: Base-Base interactions energy: -462.569 where: short stacking energy: -211.803 Base-Backbone interact. energy: -1.677 local terms energy: -200.178747 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -40.019 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -53.484 Dist. restrs. and SS energy: 0.000 (S_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: 453 Temperature: 1.150000 Total energy: -643.964788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.964788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.964788 (E_RNA) where: Base-Base interactions energy: -431.655 where: short stacking energy: -195.231 Base-Backbone interact. energy: -0.473 local terms energy: -211.836742 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -608.612583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.612583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612583 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.337 local terms energy: -191.753118 where: bonds (distance) C4'-P energy: -35.125 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -46.273 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -433.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.837219 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.096 local terms energy: -182.501723 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -42.424 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -226.371932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.371932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.371932 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -64.942 Base-Backbone interact. energy: -0.470 local terms energy: -153.943858 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -334.641679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.641679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.641679 (E_RNA) where: Base-Base interactions energy: -189.613 where: short stacking energy: -99.577 Base-Backbone interact. energy: -0.715 local terms energy: -144.314254 where: bonds (distance) C4'-P energy: -36.034 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 0.900000 Total energy: -867.286807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.286807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.286807 (E_RNA) where: Base-Base interactions energy: -614.413 where: short stacking energy: -248.606 Base-Backbone interact. energy: -0.255 local terms energy: -252.619321 where: bonds (distance) C4'-P energy: -50.325 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 0.950000 Total energy: -833.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.216976 (E_RNA) where: Base-Base interactions energy: -576.000 where: short stacking energy: -240.730 Base-Backbone interact. energy: -0.858 local terms energy: -256.358788 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -58.366 flat angles P-C4'-P energy: -39.792 tors. eta vs tors. theta energy: -72.363 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.000000 Total energy: -754.265774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.265774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.265774 (E_RNA) where: Base-Base interactions energy: -505.222 where: short stacking energy: -226.439 Base-Backbone interact. energy: -1.457 local terms energy: -247.586805 where: bonds (distance) C4'-P energy: -46.802 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -41.245 tors. eta vs tors. theta energy: -59.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -757.450258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.450258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.450258 (E_RNA) where: Base-Base interactions energy: -513.301 where: short stacking energy: -226.317 Base-Backbone interact. energy: -1.053 local terms energy: -243.096181 where: bonds (distance) C4'-P energy: -48.552 bonds (distance) P-C4' energy: -40.468 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -40.295 tors. eta vs tors. theta energy: -62.327 Dist. restrs. and SS energy: 0.000 (S_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: 454 Temperature: 1.100000 Total energy: -684.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.760383 (E_RNA) where: Base-Base interactions energy: -449.072 where: short stacking energy: -199.284 Base-Backbone interact. energy: -0.758 local terms energy: -234.930307 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -56.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -617.368304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.368304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.368304 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -172.564 Base-Backbone interact. energy: -1.574 local terms energy: -207.337853 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -577.576646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.576646 (E_RNA) where: Base-Base interactions energy: -368.575 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.800 local terms energy: -208.201328 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -435.615186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.615186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.615186 (E_RNA) where: Base-Base interactions energy: -288.422 where: short stacking energy: -135.072 Base-Backbone interact. energy: -1.034 local terms energy: -146.159202 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -35.240 flat angles C4'-P-C4' energy: -47.380 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -339.818056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.818056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.818056 (E_RNA) where: Base-Base interactions energy: -181.524 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.805 local terms energy: -157.488174 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -35.858 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -208.846405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.846405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.846405 (E_RNA) where: Base-Base interactions energy: -56.211 where: short stacking energy: -53.041 Base-Backbone interact. energy: 0.821 local terms energy: -153.457203 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: 2.518 Dist. restrs. and SS energy: 0.000 (S_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: 455 Temperature: 0.900000 Total energy: -859.758294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.758294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.758294 (E_RNA) where: Base-Base interactions energy: -607.023 where: short stacking energy: -236.133 Base-Backbone interact. energy: -0.338 local terms energy: -252.397650 where: bonds (distance) C4'-P energy: -53.518 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -71.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -854.626711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.626711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.626711 (E_RNA) where: Base-Base interactions energy: -593.483 where: short stacking energy: -248.097 Base-Backbone interact. energy: -1.704 local terms energy: -259.439599 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: 0.000 (S_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: 455 Temperature: 1.000000 Total energy: -766.453519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.453519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.453519 (E_RNA) where: Base-Base interactions energy: -513.245 where: short stacking energy: -221.616 Base-Backbone interact. energy: -2.695 local terms energy: -250.513313 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -49.511 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -39.682 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -732.652737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.652737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.652737 (E_RNA) where: Base-Base interactions energy: -495.181 where: short stacking energy: -221.752 Base-Backbone interact. energy: -1.424 local terms energy: -236.047152 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -53.412 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -55.489 Dist. restrs. and SS energy: 0.000 (S_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: 455 Temperature: 1.100000 Total energy: -670.518105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.518105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.518105 (E_RNA) where: Base-Base interactions energy: -450.459 where: short stacking energy: -194.945 Base-Backbone interact. energy: -2.379 local terms energy: -217.680374 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -639.495851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.495851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.495851 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -173.010 Base-Backbone interact. energy: -1.821 local terms energy: -212.608442 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -46.797 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -585.359487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359487 (E_RNA) where: Base-Base interactions energy: -391.848 where: short stacking energy: -181.659 Base-Backbone interact. energy: -1.849 local terms energy: -191.661901 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -441.076786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.076786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.076786 (E_RNA) where: Base-Base interactions energy: -283.810 where: short stacking energy: -131.108 Base-Backbone interact. energy: -0.307 local terms energy: -156.960287 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -319.686349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.686349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.686349 (E_RNA) where: Base-Base interactions energy: -167.718 where: short stacking energy: -93.597 Base-Backbone interact. energy: 0.029 local terms energy: -151.997398 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -209.839459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.839459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.839459 (E_RNA) where: Base-Base interactions energy: -90.404 where: short stacking energy: -74.178 Base-Backbone interact. energy: 2.896 local terms energy: -122.330691 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -35.970 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_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: 456 Temperature: 0.900000 Total energy: -867.543627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.543627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.543627 (E_RNA) where: Base-Base interactions energy: -605.010 where: short stacking energy: -250.595 Base-Backbone interact. energy: -0.475 local terms energy: -262.058607 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -51.567 flat angles C4'-P-C4' energy: -54.459 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -72.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -858.081846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.081846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.081846 (E_RNA) where: Base-Base interactions energy: -599.644 where: short stacking energy: -262.366 Base-Backbone interact. energy: -1.667 local terms energy: -256.770887 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -53.565 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -76.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -773.173312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.173312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.173312 (E_RNA) where: Base-Base interactions energy: -539.038 where: short stacking energy: -239.158 Base-Backbone interact. energy: -0.469 local terms energy: -233.667206 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.000 (S_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: 456 Temperature: 1.050000 Total energy: -749.409423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.409423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.409423 (E_RNA) where: Base-Base interactions energy: -511.436 where: short stacking energy: -228.244 Base-Backbone interact. energy: -1.245 local terms energy: -236.729216 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -49.292 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -63.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -624.216051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.216051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.216051 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -188.804 Base-Backbone interact. energy: -2.269 local terms energy: -217.590988 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -638.006927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.006927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.006927 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -188.325 Base-Backbone interact. energy: -1.210 local terms energy: -225.119247 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 0.000 (S_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: 456 Temperature: 1.200000 Total energy: -613.253520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.253520 (E_RNA) where: Base-Base interactions energy: -423.190 where: short stacking energy: -180.338 Base-Backbone interact. energy: 7.511 local terms energy: -197.574309 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -573.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.499897 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -177.089 Base-Backbone interact. energy: -0.282 local terms energy: -207.200903 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -45.110 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -335.005063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.005063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.005063 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -101.051 Base-Backbone interact. energy: -0.714 local terms energy: -170.525226 where: bonds (distance) C4'-P energy: -40.031 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -30.977 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -227.213460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.213460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.213460 (E_RNA) where: Base-Base interactions energy: -98.416 where: short stacking energy: -71.933 Base-Backbone interact. energy: -1.517 local terms energy: -127.280213 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: 1.299 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 0.900000 Total energy: -858.476165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.476165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.476165 (E_RNA) where: Base-Base interactions energy: -602.062 where: short stacking energy: -248.049 Base-Backbone interact. energy: -0.372 local terms energy: -256.042162 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -50.996 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -38.653 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -848.597815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.597815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.597815 (E_RNA) where: Base-Base interactions energy: -582.963 where: short stacking energy: -236.373 Base-Backbone interact. energy: 0.608 local terms energy: -266.242045 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -71.762 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 1.000000 Total energy: -775.171331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.171331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.171331 (E_RNA) where: Base-Base interactions energy: -512.957 where: short stacking energy: -234.065 Base-Backbone interact. energy: -1.498 local terms energy: -260.715640 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -49.979 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 1.050000 Total energy: -722.237619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.237619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.237619 (E_RNA) where: Base-Base interactions energy: -481.366 where: short stacking energy: -210.638 Base-Backbone interact. energy: -1.765 local terms energy: -239.106061 where: bonds (distance) C4'-P energy: -53.381 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -56.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -649.272460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.272460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.272460 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -181.069 Base-Backbone interact. energy: -1.266 local terms energy: -224.139085 where: bonds (distance) C4'-P energy: -48.727 bonds (distance) P-C4' energy: -54.851 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -44.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -649.820336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.820336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.820336 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -198.044 Base-Backbone interact. energy: -1.471 local terms energy: -209.893846 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -49.232 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 1.200000 Total energy: -623.730345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.730345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.730345 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -188.826 Base-Backbone interact. energy: -1.354 local terms energy: -207.311079 where: bonds (distance) C4'-P energy: -48.266 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -42.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -556.018933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.018933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018933 (E_RNA) where: Base-Base interactions energy: -374.471 where: short stacking energy: -180.778 Base-Backbone interact. energy: -0.375 local terms energy: -181.172691 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -345.419086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.419086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.419086 (E_RNA) where: Base-Base interactions energy: -176.355 where: short stacking energy: -103.803 Base-Backbone interact. energy: -0.339 local terms energy: -168.724410 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -207.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.843651 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -49.259 Base-Backbone interact. energy: 0.282 local terms energy: -140.340124 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -6.037 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 0.900000 Total energy: -850.106482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.106482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.106482 (E_RNA) where: Base-Base interactions energy: -600.057 where: short stacking energy: -252.619 Base-Backbone interact. energy: 0.083 local terms energy: -250.132206 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -68.228 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 0.950000 Total energy: -836.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.706157 (E_RNA) where: Base-Base interactions energy: -579.417 where: short stacking energy: -232.626 Base-Backbone interact. energy: -1.660 local terms energy: -255.629312 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.000000 Total energy: -772.402890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.402890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.402890 (E_RNA) where: Base-Base interactions energy: -535.498 where: short stacking energy: -224.210 Base-Backbone interact. energy: -1.193 local terms energy: -235.712730 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -60.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -735.182035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.182035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.182035 (E_RNA) where: Base-Base interactions energy: -488.964 where: short stacking energy: -214.528 Base-Backbone interact. energy: -0.501 local terms energy: -245.716840 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -53.344 flat angles C4'-P-C4' energy: -54.165 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.100000 Total energy: -683.461440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.461440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.461440 (E_RNA) where: Base-Base interactions energy: -458.979 where: short stacking energy: -206.506 Base-Backbone interact. energy: 0.246 local terms energy: -224.728508 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -41.691 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -61.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -627.351252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.351252 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -181.932 Base-Backbone interact. energy: -0.783 local terms energy: -214.988392 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_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: 458 Temperature: 1.200000 Total energy: -572.033364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.033364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.033364 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.072 local terms energy: -172.682613 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -572.208036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.208036 (E_RNA) where: Base-Base interactions energy: -368.221 where: short stacking energy: -158.526 Base-Backbone interact. energy: -1.460 local terms energy: -202.527034 where: bonds (distance) C4'-P energy: -41.250 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -44.581 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -305.258305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.258305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.258305 (E_RNA) where: Base-Base interactions energy: -155.864 where: short stacking energy: -70.434 Base-Backbone interact. energy: -1.277 local terms energy: -148.116725 where: bonds (distance) C4'-P energy: -35.772 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -191.877515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.877515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.877515 (E_RNA) where: Base-Base interactions energy: -62.814 where: short stacking energy: -57.491 Base-Backbone interact. energy: 0.197 local terms energy: -129.260245 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: 13.500 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 0.900000 Total energy: -855.754719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.754719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.754719 (E_RNA) where: Base-Base interactions energy: -590.179 where: short stacking energy: -251.300 Base-Backbone interact. energy: 2.383 local terms energy: -267.959530 where: bonds (distance) C4'-P energy: -53.779 bonds (distance) P-C4' energy: -52.229 flat angles C4'-P-C4' energy: -48.719 flat angles P-C4'-P energy: -41.138 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 0.950000 Total energy: -844.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.990205 (E_RNA) where: Base-Base interactions energy: -578.299 where: short stacking energy: -243.657 Base-Backbone interact. energy: -0.561 local terms energy: -266.129787 where: bonds (distance) C4'-P energy: -51.416 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -75.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -794.084564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.084564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.084564 (E_RNA) where: Base-Base interactions energy: -560.106 where: short stacking energy: -242.162 Base-Backbone interact. energy: -1.088 local terms energy: -232.891174 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -50.076 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -69.599 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.050000 Total energy: -674.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.802960 (E_RNA) where: Base-Base interactions energy: -441.692 where: short stacking energy: -203.083 Base-Backbone interact. energy: 0.567 local terms energy: -233.677798 where: bonds (distance) C4'-P energy: -38.548 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -49.342 flat angles P-C4'-P energy: -39.260 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -734.016818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.016818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.016818 (E_RNA) where: Base-Base interactions energy: -513.589 where: short stacking energy: -225.260 Base-Backbone interact. energy: -1.159 local terms energy: -219.269602 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -47.712 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -66.310 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.150000 Total energy: -626.597533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.597533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.597533 (E_RNA) where: Base-Base interactions energy: -431.368 where: short stacking energy: -191.699 Base-Backbone interact. energy: -0.876 local terms energy: -194.353665 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_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: 459 Temperature: 1.200000 Total energy: -579.169918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.169918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.169918 (E_RNA) where: Base-Base interactions energy: -412.212 where: short stacking energy: -175.820 Base-Backbone interact. energy: 0.350 local terms energy: -167.307910 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -470.375027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.375027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.375027 (E_RNA) where: Base-Base interactions energy: -299.437 where: short stacking energy: -143.218 Base-Backbone interact. energy: -0.250 local terms energy: -170.687802 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -309.475533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.475533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.475533 (E_RNA) where: Base-Base interactions energy: -174.501 where: short stacking energy: -87.346 Base-Backbone interact. energy: 5.378 local terms energy: -140.352505 where: bonds (distance) C4'-P energy: -36.137 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -8.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -203.286714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.286714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.286714 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -61.679 Base-Backbone interact. energy: -1.134 local terms energy: -136.210641 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: 5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -871.379501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.379501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.379501 (E_RNA) where: Base-Base interactions energy: -599.951 where: short stacking energy: -264.485 Base-Backbone interact. energy: -3.978 local terms energy: -267.450542 where: bonds (distance) C4'-P energy: -51.221 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -54.348 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -77.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -831.393787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.393787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.393787 (E_RNA) where: Base-Base interactions energy: -584.339 where: short stacking energy: -253.388 Base-Backbone interact. energy: -0.769 local terms energy: -246.286154 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -53.197 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -65.541 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.000000 Total energy: -804.906608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.906608 (E_RNA) where: Base-Base interactions energy: -546.178 where: short stacking energy: -239.368 Base-Backbone interact. energy: -0.624 local terms energy: -258.104690 where: bonds (distance) C4'-P energy: -49.338 bonds (distance) P-C4' energy: -53.885 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -35.609 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.050000 Total energy: -652.071561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.071561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.071561 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -193.385 Base-Backbone interact. energy: -1.748 local terms energy: -210.430504 where: bonds (distance) C4'-P energy: -38.139 bonds (distance) P-C4' energy: -37.323 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -721.855430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.855430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.855430 (E_RNA) where: Base-Base interactions energy: -494.857 where: short stacking energy: -217.083 Base-Backbone interact. energy: -0.191 local terms energy: -226.808282 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.000 (S_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: 460 Temperature: 1.150000 Total energy: -623.121349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.121349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.121349 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -173.589 Base-Backbone interact. energy: 1.167 local terms energy: -209.126763 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -596.524438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524438 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -178.321 Base-Backbone interact. energy: -0.684 local terms energy: -182.384005 where: bonds (distance) C4'-P energy: -33.643 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -541.609716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.609716 (E_RNA) where: Base-Base interactions energy: -348.881 where: short stacking energy: -156.717 Base-Backbone interact. energy: 1.216 local terms energy: -193.945232 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -355.290248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.290248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.290248 (E_RNA) where: Base-Base interactions energy: -193.482 where: short stacking energy: -100.752 Base-Backbone interact. energy: -2.101 local terms energy: -159.706551 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -226.157907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157907 (E_RNA) where: Base-Base interactions energy: -83.182 where: short stacking energy: -74.021 Base-Backbone interact. energy: 1.949 local terms energy: -144.924551 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -35.975 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -10.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -848.366199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.366199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.366199 (E_RNA) where: Base-Base interactions energy: -596.099 where: short stacking energy: -242.944 Base-Backbone interact. energy: -0.830 local terms energy: -251.437474 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -49.739 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -846.628173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.628173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.628173 (E_RNA) where: Base-Base interactions energy: -601.688 where: short stacking energy: -242.329 Base-Backbone interact. energy: -1.167 local terms energy: -243.772776 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -48.222 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -64.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -770.877939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.877939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.877939 (E_RNA) where: Base-Base interactions energy: -522.903 where: short stacking energy: -226.932 Base-Backbone interact. energy: -2.592 local terms energy: -245.382505 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -49.411 flat angles C4'-P-C4' energy: -50.279 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -723.867308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.867308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.867308 (E_RNA) where: Base-Base interactions energy: -493.587 where: short stacking energy: -220.953 Base-Backbone interact. energy: -0.749 local terms energy: -229.531906 where: bonds (distance) C4'-P energy: -34.942 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -39.988 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.000 (S_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: 461 Temperature: 1.100000 Total energy: -630.756671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.756671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.756671 (E_RNA) where: Base-Base interactions energy: -422.292 where: short stacking energy: -185.064 Base-Backbone interact. energy: 0.368 local terms energy: -208.833451 where: bonds (distance) C4'-P energy: -43.095 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_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: 461 Temperature: 1.150000 Total energy: -603.943898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.943898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943898 (E_RNA) where: Base-Base interactions energy: -405.307 where: short stacking energy: -190.748 Base-Backbone interact. energy: -1.036 local terms energy: -197.601010 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -35.220 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: 0.000 (S_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: 461 Temperature: 1.200000 Total energy: -575.055690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.055690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.055690 (E_RNA) where: Base-Base interactions energy: -389.523 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.878 local terms energy: -186.410366 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -531.895290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.895290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.895290 (E_RNA) where: Base-Base interactions energy: -351.204 where: short stacking energy: -169.576 Base-Backbone interact. energy: -1.369 local terms energy: -179.322301 where: bonds (distance) C4'-P energy: -37.192 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -385.413866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413866 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -113.923 Base-Backbone interact. energy: -1.727 local terms energy: -150.095599 where: bonds (distance) C4'-P energy: -36.835 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -211.845279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.845279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.845279 (E_RNA) where: Base-Base interactions energy: -77.642 where: short stacking energy: -76.966 Base-Backbone interact. energy: 0.809 local terms energy: -135.011762 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -37.476 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: 2.269 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 0.900000 Total energy: -863.822225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.822225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.822225 (E_RNA) where: Base-Base interactions energy: -596.436 where: short stacking energy: -256.326 Base-Backbone interact. energy: -0.835 local terms energy: -266.551928 where: bonds (distance) C4'-P energy: -48.067 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -71.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -847.017575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.017575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.017575 (E_RNA) where: Base-Base interactions energy: -571.131 where: short stacking energy: -247.667 Base-Backbone interact. energy: -1.734 local terms energy: -274.152882 where: bonds (distance) C4'-P energy: -53.911 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -58.447 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -76.572 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 1.000000 Total energy: -773.121526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.121526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.121526 (E_RNA) where: Base-Base interactions energy: -530.569 where: short stacking energy: -232.877 Base-Backbone interact. energy: -0.419 local terms energy: -242.133683 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -52.913 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -69.834 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 1.050000 Total energy: -723.453989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.453989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.453989 (E_RNA) where: Base-Base interactions energy: -498.895 where: short stacking energy: -229.524 Base-Backbone interact. energy: -0.694 local terms energy: -223.864995 where: bonds (distance) C4'-P energy: -36.895 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -63.173 Dist. restrs. and SS energy: 0.000 (S_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: -655.524407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.524407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.524407 (E_RNA) where: Base-Base interactions energy: -431.549 where: short stacking energy: -190.269 Base-Backbone interact. energy: -1.710 local terms energy: -222.265379 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -29.126 tors. eta vs tors. theta energy: -53.130 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 1.150000 Total energy: -596.443600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.443600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.443600 (E_RNA) where: Base-Base interactions energy: -397.950 where: short stacking energy: -164.819 Base-Backbone interact. energy: -2.437 local terms energy: -196.056567 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -31.434 Dist. restrs. and SS energy: 0.000 (S_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: 462 Temperature: 1.200000 Total energy: -575.428169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.428169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.428169 (E_RNA) where: Base-Base interactions energy: -375.926 where: short stacking energy: -167.114 Base-Backbone interact. energy: 1.389 local terms energy: -200.890960 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -35.556 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -513.793762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.793762 (E_RNA) where: Base-Base interactions energy: -336.710 where: short stacking energy: -138.667 Base-Backbone interact. energy: 0.639 local terms energy: -177.722482 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -38.780 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -386.282670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282670 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -95.183 Base-Backbone interact. energy: -0.853 local terms energy: -163.225610 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -38.726 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -221.503341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.503341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.503341 (E_RNA) where: Base-Base interactions energy: -82.099 where: short stacking energy: -40.916 Base-Backbone interact. energy: -1.293 local terms energy: -138.111717 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: 7.139 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 0.900000 Total energy: -856.777088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.777088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.777088 (E_RNA) where: Base-Base interactions energy: -603.358 where: short stacking energy: -257.987 Base-Backbone interact. energy: -1.967 local terms energy: -251.452001 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -65.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -851.231936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.231936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.231936 (E_RNA) where: Base-Base interactions energy: -597.725 where: short stacking energy: -253.592 Base-Backbone interact. energy: -0.357 local terms energy: -253.149713 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -48.161 flat angles C4'-P-C4' energy: -52.092 flat angles P-C4'-P energy: -38.358 tors. eta vs tors. theta energy: -74.417 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.000000 Total energy: -768.176959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.176959 (E_RNA) where: Base-Base interactions energy: -536.161 where: short stacking energy: -240.314 Base-Backbone interact. energy: -0.650 local terms energy: -231.365589 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -50.424 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.050000 Total energy: -723.605203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.605203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.605203 (E_RNA) where: Base-Base interactions energy: -502.260 where: short stacking energy: -221.076 Base-Backbone interact. energy: -0.165 local terms energy: -221.179869 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 0.000 (S_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: -681.264920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.264920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.264920 (E_RNA) where: Base-Base interactions energy: -463.351 where: short stacking energy: -195.087 Base-Backbone interact. energy: -0.451 local terms energy: -217.462420 where: bonds (distance) C4'-P energy: -36.891 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -57.000 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.150000 Total energy: -625.458785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.458785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.458785 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -185.477 Base-Backbone interact. energy: -1.880 local terms energy: -199.248361 where: bonds (distance) C4'-P energy: -32.373 bonds (distance) P-C4' energy: -45.499 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.000 (S_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: 463 Temperature: 1.200000 Total energy: -571.493192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.493192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.493192 (E_RNA) where: Base-Base interactions energy: -350.986 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.991 local terms energy: -219.516250 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.118 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -525.252274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.252274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252274 (E_RNA) where: Base-Base interactions energy: -340.378 where: short stacking energy: -155.742 Base-Backbone interact. energy: -3.274 local terms energy: -181.600882 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -39.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -341.422688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.422688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.422688 (E_RNA) where: Base-Base interactions energy: -181.836 where: short stacking energy: -102.773 Base-Backbone interact. energy: 0.846 local terms energy: -160.432481 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -201.731261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.731261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.731261 (E_RNA) where: Base-Base interactions energy: -71.573 where: short stacking energy: -56.304 Base-Backbone interact. energy: -0.325 local terms energy: -129.832359 where: bonds (distance) C4'-P energy: -45.007 bonds (distance) P-C4' energy: -39.679 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: 9.523 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 0.900000 Total energy: -844.609804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.609804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.609804 (E_RNA) where: Base-Base interactions energy: -608.050 where: short stacking energy: -253.408 Base-Backbone interact. energy: -0.469 local terms energy: -236.090983 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -64.173 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 0.950000 Total energy: -834.306787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.306787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.306787 (E_RNA) where: Base-Base interactions energy: -584.184 where: short stacking energy: -243.154 Base-Backbone interact. energy: -0.247 local terms energy: -249.875722 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -77.285 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.000000 Total energy: -772.726619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.726619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.726619 (E_RNA) where: Base-Base interactions energy: -526.875 where: short stacking energy: -234.310 Base-Backbone interact. energy: 0.711 local terms energy: -246.563018 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -54.718 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -63.893 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.050000 Total energy: -735.008847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.008847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.008847 (E_RNA) where: Base-Base interactions energy: -498.406 where: short stacking energy: -235.374 Base-Backbone interact. energy: 2.319 local terms energy: -238.921215 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -68.154 Dist. restrs. and SS energy: 0.000 (S_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: -704.384953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.384953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.384953 (E_RNA) where: Base-Base interactions energy: -468.927 where: short stacking energy: -202.480 Base-Backbone interact. energy: -1.805 local terms energy: -233.653301 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.000 (S_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: 464 Temperature: 1.150000 Total energy: -625.710646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.710646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.710646 (E_RNA) where: Base-Base interactions energy: -432.077 where: short stacking energy: -196.502 Base-Backbone interact. energy: -0.807 local terms energy: -192.826009 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -546.064527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064527 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -145.200 Base-Backbone interact. energy: -1.565 local terms energy: -189.962148 where: bonds (distance) C4'-P energy: -36.777 bonds (distance) P-C4' energy: -35.672 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -33.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -527.191792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.191792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191792 (E_RNA) where: Base-Base interactions energy: -343.651 where: short stacking energy: -150.130 Base-Backbone interact. energy: 0.568 local terms energy: -184.108905 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -40.118 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -31.075 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -378.389889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.389889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.389889 (E_RNA) where: Base-Base interactions energy: -226.830 where: short stacking energy: -118.981 Base-Backbone interact. energy: 1.599 local terms energy: -153.158588 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -217.272699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.272699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.272699 (E_RNA) where: Base-Base interactions energy: -87.734 where: short stacking energy: -58.110 Base-Backbone interact. energy: 0.216 local terms energy: -129.754896 where: bonds (distance) C4'-P energy: -38.499 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: 6.325 Dist. restrs. and SS energy: 0.000 (S_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: 465 Temperature: 0.900000 Total energy: -865.332936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.332936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.332936 (E_RNA) where: Base-Base interactions energy: -591.498 where: short stacking energy: -244.948 Base-Backbone interact. energy: -0.081 local terms energy: -273.753308 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -73.195 Dist. restrs. and SS energy: 0.000 (S_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: 465 Temperature: 0.950000 Total energy: -858.378091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.378091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.378091 (E_RNA) where: Base-Base interactions energy: -596.269 where: short stacking energy: -260.823 Base-Backbone interact. energy: -0.957 local terms energy: -261.152342 where: bonds (distance) C4'-P energy: -49.335 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -78.434 Dist. restrs. and SS energy: 0.000 (S_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: 465 Temperature: 1.000000 Total energy: -763.479627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.479627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.479627 (E_RNA) where: Base-Base interactions energy: -528.300 where: short stacking energy: -231.779 Base-Backbone interact. energy: -0.695 local terms energy: -234.484157 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -58.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -740.109668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.109668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.109668 (E_RNA) where: Base-Base interactions energy: -501.499 where: short stacking energy: -214.645 Base-Backbone interact. energy: -0.755 local terms energy: -237.855984 where: bonds (distance) C4'-P energy: -51.990 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -61.591 Dist. restrs. and SS energy: 0.000 (S_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: -693.686105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.686105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.686105 (E_RNA) where: Base-Base interactions energy: -465.305 where: short stacking energy: -209.615 Base-Backbone interact. energy: 0.298 local terms energy: -228.679709 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -54.433 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.000 (S_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: 465 Temperature: 1.150000 Total energy: -663.109806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.109806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.109806 (E_RNA) where: Base-Base interactions energy: -449.875 where: short stacking energy: -213.172 Base-Backbone interact. energy: -1.205 local terms energy: -212.029348 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -54.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -559.012853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.012853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.012853 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.773 local terms energy: -199.045264 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -548.412081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.412081 (E_RNA) where: Base-Base interactions energy: -358.860 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.089 local terms energy: -189.463296 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -382.200847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.200847 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -122.948 Base-Backbone interact. energy: -0.297 local terms energy: -167.591889 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -44.045 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -220.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.118469 (E_RNA) where: Base-Base interactions energy: -63.493 where: short stacking energy: -61.613 Base-Backbone interact. energy: 4.094 local terms energy: -160.719378 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 0.900000 Total energy: -874.211476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.211476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.211476 (E_RNA) where: Base-Base interactions energy: -622.311 where: short stacking energy: -258.648 Base-Backbone interact. energy: -0.013 local terms energy: -251.887828 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -69.958 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 0.950000 Total energy: -853.625962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.625962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.625962 (E_RNA) where: Base-Base interactions energy: -587.906 where: short stacking energy: -247.897 Base-Backbone interact. energy: -0.306 local terms energy: -265.413275 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -55.518 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -75.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -739.101542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.101542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.101542 (E_RNA) where: Base-Base interactions energy: -505.016 where: short stacking energy: -213.681 Base-Backbone interact. energy: -0.751 local terms energy: -233.334637 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -59.687 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 1.050000 Total energy: -723.830001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.830001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.830001 (E_RNA) where: Base-Base interactions energy: -492.382 where: short stacking energy: -214.064 Base-Backbone interact. energy: -0.330 local terms energy: -231.118094 where: bonds (distance) C4'-P energy: -45.995 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -54.702 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 1.100000 Total energy: -686.171619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.171619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.171619 (E_RNA) where: Base-Base interactions energy: -456.658 where: short stacking energy: -215.091 Base-Backbone interact. energy: -1.591 local terms energy: -227.923565 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -43.005 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -35.914 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -646.084521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.084521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.084521 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -175.223 Base-Backbone interact. energy: -0.245 local terms energy: -204.003138 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -42.646 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.000 (S_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: 466 Temperature: 1.200000 Total energy: -554.361024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361024 (E_RNA) where: Base-Base interactions energy: -366.464 where: short stacking energy: -153.943 Base-Backbone interact. energy: 1.094 local terms energy: -188.991050 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -523.594854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.594854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.594854 (E_RNA) where: Base-Base interactions energy: -320.474 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.577 local terms energy: -202.544030 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -366.366304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.366304 (E_RNA) where: Base-Base interactions energy: -209.717 where: short stacking energy: -102.714 Base-Backbone interact. energy: 4.867 local terms energy: -161.516453 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -211.951721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951721 (E_RNA) where: Base-Base interactions energy: -79.077 where: short stacking energy: -71.771 Base-Backbone interact. energy: -0.575 local terms energy: -132.299246 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_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: 467 Temperature: 0.900000 Total energy: -867.969034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.969034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.969034 (E_RNA) where: Base-Base interactions energy: -599.719 where: short stacking energy: -253.606 Base-Backbone interact. energy: -0.214 local terms energy: -268.036132 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -48.890 flat angles C4'-P-C4' energy: -55.904 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -843.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.538572 (E_RNA) where: Base-Base interactions energy: -599.157 where: short stacking energy: -255.313 Base-Backbone interact. energy: -0.065 local terms energy: -244.317113 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -75.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -756.938989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.938989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.938989 (E_RNA) where: Base-Base interactions energy: -525.599 where: short stacking energy: -248.372 Base-Backbone interact. energy: -1.384 local terms energy: -229.955762 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -45.279 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -68.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -757.541005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.541005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.541005 (E_RNA) where: Base-Base interactions energy: -530.348 where: short stacking energy: -223.875 Base-Backbone interact. energy: -0.719 local terms energy: -226.474459 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -33.251 tors. eta vs tors. theta energy: -57.614 Dist. restrs. and SS energy: 0.000 (S_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: 467 Temperature: 1.100000 Total energy: -662.502409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.502409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.502409 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -195.408 Base-Backbone interact. energy: -2.706 local terms energy: -218.065789 where: bonds (distance) C4'-P energy: -49.212 bonds (distance) P-C4' energy: -49.474 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -614.301267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.301267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.301267 (E_RNA) where: Base-Base interactions energy: -396.010 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.451 local terms energy: -217.841031 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_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: 467 Temperature: 1.200000 Total energy: -594.890668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.890668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.890668 (E_RNA) where: Base-Base interactions energy: -399.480 where: short stacking energy: -161.387 Base-Backbone interact. energy: -1.195 local terms energy: -194.215818 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -513.306257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.306257 (E_RNA) where: Base-Base interactions energy: -339.158 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.201 local terms energy: -173.947043 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -43.248 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -317.579297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.579297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.579297 (E_RNA) where: Base-Base interactions energy: -193.955 where: short stacking energy: -95.458 Base-Backbone interact. energy: 0.022 local terms energy: -123.645727 where: bonds (distance) C4'-P energy: -33.105 bonds (distance) P-C4' energy: -38.667 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -209.836538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.836538 (E_RNA) where: Base-Base interactions energy: -72.361 where: short stacking energy: -70.186 Base-Backbone interact. energy: 0.955 local terms energy: -138.430962 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -35.439 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -859.938843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.938843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.938843 (E_RNA) where: Base-Base interactions energy: -603.605 where: short stacking energy: -256.317 Base-Backbone interact. energy: -1.257 local terms energy: -255.076903 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -76.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -881.551982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.551982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.551982 (E_RNA) where: Base-Base interactions energy: -611.671 where: short stacking energy: -251.209 Base-Backbone interact. energy: -1.018 local terms energy: -268.863056 where: bonds (distance) C4'-P energy: -48.280 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -56.491 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -78.902 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.000000 Total energy: -767.128004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.128004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.128004 (E_RNA) where: Base-Base interactions energy: -523.977 where: short stacking energy: -227.674 Base-Backbone interact. energy: 0.018 local terms energy: -243.169151 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -50.021 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.050000 Total energy: -741.286505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.286505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.286505 (E_RNA) where: Base-Base interactions energy: -511.918 where: short stacking energy: -220.549 Base-Backbone interact. energy: -1.428 local terms energy: -227.940626 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.000 (S_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: -668.878235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.878235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.878235 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -190.914 Base-Backbone interact. energy: -0.952 local terms energy: -222.628084 where: bonds (distance) C4'-P energy: -43.351 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.150000 Total energy: -631.871088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.871088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.871088 (E_RNA) where: Base-Base interactions energy: -425.017 where: short stacking energy: -200.360 Base-Backbone interact. energy: -1.368 local terms energy: -205.485137 where: bonds (distance) C4'-P energy: -36.278 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_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: 468 Temperature: 1.200000 Total energy: -575.390728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.390728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390728 (E_RNA) where: Base-Base interactions energy: -383.703 where: short stacking energy: -158.678 Base-Backbone interact. energy: -2.072 local terms energy: -189.615780 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -453.306507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.306507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.306507 (E_RNA) where: Base-Base interactions energy: -267.425 where: short stacking energy: -129.886 Base-Backbone interact. energy: -1.138 local terms energy: -184.744134 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -47.390 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -323.759250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.759250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.759250 (E_RNA) where: Base-Base interactions energy: -170.684 where: short stacking energy: -95.558 Base-Backbone interact. energy: -0.482 local terms energy: -152.592801 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -18.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -216.622828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.622828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.622828 (E_RNA) where: Base-Base interactions energy: -65.476 where: short stacking energy: -58.938 Base-Backbone interact. energy: 0.515 local terms energy: -151.661827 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -863.385055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.385055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.385055 (E_RNA) where: Base-Base interactions energy: -600.968 where: short stacking energy: -254.718 Base-Backbone interact. energy: -0.026 local terms energy: -262.390899 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -56.893 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -79.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -842.096132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.096132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.096132 (E_RNA) where: Base-Base interactions energy: -589.283 where: short stacking energy: -245.848 Base-Backbone interact. energy: -1.719 local terms energy: -251.094410 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.000000 Total energy: -767.361855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.361855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.361855 (E_RNA) where: Base-Base interactions energy: -526.911 where: short stacking energy: -235.265 Base-Backbone interact. energy: -1.128 local terms energy: -239.323632 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -48.905 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -59.536 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.050000 Total energy: -730.328808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.328808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.328808 (E_RNA) where: Base-Base interactions energy: -503.901 where: short stacking energy: -218.084 Base-Backbone interact. energy: -0.428 local terms energy: -226.000137 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_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: -666.338109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.338109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.338109 (E_RNA) where: Base-Base interactions energy: -460.744 where: short stacking energy: -197.748 Base-Backbone interact. energy: -0.620 local terms energy: -204.974520 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -36.783 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.150000 Total energy: -617.067111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.067111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.067111 (E_RNA) where: Base-Base interactions energy: -409.441 where: short stacking energy: -184.153 Base-Backbone interact. energy: -0.449 local terms energy: -207.177153 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.000 (S_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: 469 Temperature: 1.200000 Total energy: -524.191880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.191880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191880 (E_RNA) where: Base-Base interactions energy: -334.181 where: short stacking energy: -146.835 Base-Backbone interact. energy: -1.076 local terms energy: -188.934772 where: bonds (distance) C4'-P energy: -43.806 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -487.333827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.333827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.333827 (E_RNA) where: Base-Base interactions energy: -304.990 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.337 local terms energy: -182.007028 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -380.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922456 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -116.895 Base-Backbone interact. energy: 1.762 local terms energy: -173.920381 where: bonds (distance) C4'-P energy: -34.216 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -216.974232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.974232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.974232 (E_RNA) where: Base-Base interactions energy: -89.739 where: short stacking energy: -61.923 Base-Backbone interact. energy: 1.710 local terms energy: -128.944906 where: bonds (distance) C4'-P energy: -38.099 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: 10.905 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 0.900000 Total energy: -857.027111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.027111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.027111 (E_RNA) where: Base-Base interactions energy: -614.561 where: short stacking energy: -259.308 Base-Backbone interact. energy: -1.934 local terms energy: -240.531352 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -56.594 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -72.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -851.523348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.523348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.523348 (E_RNA) where: Base-Base interactions energy: -606.903 where: short stacking energy: -252.360 Base-Backbone interact. energy: -0.103 local terms energy: -244.517205 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -52.838 flat angles P-C4'-P energy: -40.919 tors. eta vs tors. theta energy: -62.448 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 1.000000 Total energy: -747.610611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.610611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.610611 (E_RNA) where: Base-Base interactions energy: -516.737 where: short stacking energy: -223.105 Base-Backbone interact. energy: -1.401 local terms energy: -229.472993 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -36.478 tors. eta vs tors. theta energy: -60.209 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 1.050000 Total energy: -739.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.356631 (E_RNA) where: Base-Base interactions energy: -500.202 where: short stacking energy: -225.842 Base-Backbone interact. energy: -0.340 local terms energy: -238.815476 where: bonds (distance) C4'-P energy: -42.040 bonds (distance) P-C4' energy: -49.363 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -64.567 Dist. restrs. and SS energy: 0.000 (S_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: -671.944710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.944710 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -194.745 Base-Backbone interact. energy: -1.394 local terms energy: -234.172084 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -52.814 flat angles C4'-P-C4' energy: -49.230 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -54.200 Dist. restrs. and SS energy: 0.000 (S_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: 470 Temperature: 1.150000 Total energy: -615.186200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.186200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.186200 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.218 local terms energy: -204.009690 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -575.089365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089365 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -175.408 Base-Backbone interact. energy: 1.499 local terms energy: -199.062915 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -448.942033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.942033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.942033 (E_RNA) where: Base-Base interactions energy: -278.821 where: short stacking energy: -132.526 Base-Backbone interact. energy: -1.137 local terms energy: -168.984168 where: bonds (distance) C4'-P energy: -39.283 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -362.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.321502 (E_RNA) where: Base-Base interactions energy: -191.502 where: short stacking energy: -94.258 Base-Backbone interact. energy: -0.221 local terms energy: -170.598605 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -51.041 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -11.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -218.647558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.647558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.647558 (E_RNA) where: Base-Base interactions energy: -80.912 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.882 local terms energy: -136.854157 where: bonds (distance) C4'-P energy: -38.600 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_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: 471 Temperature: 0.900000 Total energy: -849.767346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.767346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.767346 (E_RNA) where: Base-Base interactions energy: -580.554 where: short stacking energy: -251.888 Base-Backbone interact. energy: -1.051 local terms energy: -268.161695 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -73.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -840.573594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.573594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.573594 (E_RNA) where: Base-Base interactions energy: -584.629 where: short stacking energy: -240.814 Base-Backbone interact. energy: -1.446 local terms energy: -254.498848 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -49.514 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -763.881871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.881871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.881871 (E_RNA) where: Base-Base interactions energy: -520.858 where: short stacking energy: -250.377 Base-Backbone interact. energy: -0.468 local terms energy: -242.555648 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -34.589 tors. eta vs tors. theta energy: -71.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -754.691537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.691537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.691537 (E_RNA) where: Base-Base interactions energy: -510.790 where: short stacking energy: -229.868 Base-Backbone interact. energy: 0.408 local terms energy: -244.309700 where: bonds (distance) C4'-P energy: -49.938 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 0.000 (S_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: -650.477383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.477383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.477383 (E_RNA) where: Base-Base interactions energy: -445.088 where: short stacking energy: -211.380 Base-Backbone interact. energy: -0.608 local terms energy: -204.781051 where: bonds (distance) C4'-P energy: -32.831 bonds (distance) P-C4' energy: -36.571 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -53.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -637.076426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.076426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.076426 (E_RNA) where: Base-Base interactions energy: -413.301 where: short stacking energy: -185.457 Base-Backbone interact. energy: -0.664 local terms energy: -223.111266 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_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: 471 Temperature: 1.200000 Total energy: -555.301066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301066 (E_RNA) where: Base-Base interactions energy: -354.506 where: short stacking energy: -170.418 Base-Backbone interact. energy: 0.092 local terms energy: -200.887420 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -46.297 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -43.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -455.111774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.111774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.111774 (E_RNA) where: Base-Base interactions energy: -287.351 where: short stacking energy: -139.489 Base-Backbone interact. energy: -0.421 local terms energy: -167.339405 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -311.897243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.897243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.897243 (E_RNA) where: Base-Base interactions energy: -157.332 where: short stacking energy: -90.034 Base-Backbone interact. energy: 1.535 local terms energy: -156.100757 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -43.741 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -11.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -218.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.863089 (E_RNA) where: Base-Base interactions energy: -89.753 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.783 local terms energy: -128.326710 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: 9.518 Dist. restrs. and SS energy: 0.000 (S_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: 472 Temperature: 0.900000 Total energy: -856.192855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.192855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.192855 (E_RNA) where: Base-Base interactions energy: -594.007 where: short stacking energy: -258.791 Base-Backbone interact. energy: -0.748 local terms energy: -261.437687 where: bonds (distance) C4'-P energy: -49.377 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -73.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -843.767669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.767669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.767669 (E_RNA) where: Base-Base interactions energy: -585.703 where: short stacking energy: -237.144 Base-Backbone interact. energy: -1.489 local terms energy: -256.574941 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -52.820 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -74.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -758.121692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.121692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.121692 (E_RNA) where: Base-Base interactions energy: -505.142 where: short stacking energy: -232.346 Base-Backbone interact. energy: -0.150 local terms energy: -252.830097 where: bonds (distance) C4'-P energy: -50.842 bonds (distance) P-C4' energy: -41.083 flat angles C4'-P-C4' energy: -57.772 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 0.000 (S_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: 472 Temperature: 1.050000 Total energy: -754.283643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.283643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.283643 (E_RNA) where: Base-Base interactions energy: -512.473 where: short stacking energy: -227.335 Base-Backbone interact. energy: -1.681 local terms energy: -240.130085 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -72.048 Dist. restrs. and SS energy: 0.000 (S_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: -651.352762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.352762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352762 (E_RNA) where: Base-Base interactions energy: -441.165 where: short stacking energy: -200.541 Base-Backbone interact. energy: -0.445 local terms energy: -209.742677 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_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: 472 Temperature: 1.150000 Total energy: -632.060562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.060562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.060562 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -192.183 Base-Backbone interact. energy: 1.810 local terms energy: -196.561293 where: bonds (distance) C4'-P energy: -44.339 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_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: 472 Temperature: 1.200000 Total energy: -552.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.980814 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.720 local terms energy: -199.968606 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -43.224 flat angles P-C4'-P energy: -34.706 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -475.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.618280 (E_RNA) where: Base-Base interactions energy: -298.004 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.603 local terms energy: -177.010886 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -45.450 flat angles C4'-P-C4' energy: -46.870 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -260.125273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.125273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.125273 (E_RNA) where: Base-Base interactions energy: -115.230 where: short stacking energy: -73.969 Base-Backbone interact. energy: -3.033 local terms energy: -141.862504 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -283.247763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.247763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.247763 (E_RNA) where: Base-Base interactions energy: -148.012 where: short stacking energy: -81.302 Base-Backbone interact. energy: 2.272 local terms energy: -137.507802 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_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: 473 Temperature: 0.900000 Total energy: -850.458750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.458750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.458750 (E_RNA) where: Base-Base interactions energy: -593.785 where: short stacking energy: -247.465 Base-Backbone interact. energy: -0.575 local terms energy: -256.098934 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -829.455191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.455191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.455191 (E_RNA) where: Base-Base interactions energy: -574.575 where: short stacking energy: -251.228 Base-Backbone interact. energy: 0.306 local terms energy: -255.186337 where: bonds (distance) C4'-P energy: -49.919 bonds (distance) P-C4' energy: -54.984 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -66.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -748.761993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.761993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.761993 (E_RNA) where: Base-Base interactions energy: -494.531 where: short stacking energy: -231.039 Base-Backbone interact. energy: 0.120 local terms energy: -254.350517 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -60.541 Dist. restrs. and SS energy: 0.000 (S_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: 473 Temperature: 1.050000 Total energy: -735.464345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.464345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.464345 (E_RNA) where: Base-Base interactions energy: -499.464 where: short stacking energy: -235.800 Base-Backbone interact. energy: -1.314 local terms energy: -234.685781 where: bonds (distance) C4'-P energy: -37.258 bonds (distance) P-C4' energy: -49.061 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -66.550 Dist. restrs. and SS energy: 0.000 (S_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: -640.292665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.292665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.292665 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -193.510 Base-Backbone interact. energy: -0.220 local terms energy: -203.801503 where: bonds (distance) C4'-P energy: -49.732 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -37.390 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.000 (S_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: 473 Temperature: 1.150000 Total energy: -615.440058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.440058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.440058 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -169.437 Base-Backbone interact. energy: -2.545 local terms energy: -205.665491 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -37.361 tors. eta vs tors. theta energy: -35.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -553.397966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397966 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.932 local terms energy: -197.254760 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -468.284580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.284580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.284580 (E_RNA) where: Base-Base interactions energy: -288.294 where: short stacking energy: -159.493 Base-Backbone interact. energy: 0.183 local terms energy: -180.173167 where: bonds (distance) C4'-P energy: -39.209 bonds (distance) P-C4' energy: -40.593 flat angles C4'-P-C4' energy: -48.879 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -248.136651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.136651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.136651 (E_RNA) where: Base-Base interactions energy: -124.451 where: short stacking energy: -68.351 Base-Backbone interact. energy: 5.809 local terms energy: -129.494290 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -48.463 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: 2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -302.846346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.846346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.846346 (E_RNA) where: Base-Base interactions energy: -148.032 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.455 local terms energy: -154.358797 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 0.900000 Total energy: -847.138419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.138419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.138419 (E_RNA) where: Base-Base interactions energy: -588.061 where: short stacking energy: -236.810 Base-Backbone interact. energy: -0.073 local terms energy: -259.003911 where: bonds (distance) C4'-P energy: -49.661 bonds (distance) P-C4' energy: -49.457 flat angles C4'-P-C4' energy: -57.928 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -67.593 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 0.950000 Total energy: -845.023273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.023273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.023273 (E_RNA) where: Base-Base interactions energy: -584.173 where: short stacking energy: -242.996 Base-Backbone interact. energy: -1.180 local terms energy: -259.671083 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -76.755 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 1.000000 Total energy: -792.330974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.330974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.330974 (E_RNA) where: Base-Base interactions energy: -530.058 where: short stacking energy: -240.230 Base-Backbone interact. energy: -2.220 local terms energy: -260.052545 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -54.393 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 1.050000 Total energy: -704.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.598346 (E_RNA) where: Base-Base interactions energy: -466.224 where: short stacking energy: -200.126 Base-Backbone interact. energy: -1.684 local terms energy: -236.690115 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -40.581 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 1.100000 Total energy: -646.310107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.310107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.310107 (E_RNA) where: Base-Base interactions energy: -435.039 where: short stacking energy: -180.688 Base-Backbone interact. energy: 0.751 local terms energy: -212.021650 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -42.593 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -44.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -610.601757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.601757 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.388 local terms energy: -217.761561 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.000 (S_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: 474 Temperature: 1.200000 Total energy: -582.290467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.290467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.290467 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -167.961 Base-Backbone interact. energy: 0.565 local terms energy: -203.930403 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -54.154 flat angles C4'-P-C4' energy: -39.761 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -458.121956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.121956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.121956 (E_RNA) where: Base-Base interactions energy: -290.157 where: short stacking energy: -118.791 Base-Backbone interact. energy: -1.595 local terms energy: -166.370483 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -341.155329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.155329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.155329 (E_RNA) where: Base-Base interactions energy: -190.514 where: short stacking energy: -103.839 Base-Backbone interact. energy: -1.070 local terms energy: -149.571472 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -40.001 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -11.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -217.830773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.830773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.830773 (E_RNA) where: Base-Base interactions energy: -79.534 where: short stacking energy: -54.586 Base-Backbone interact. energy: -1.058 local terms energy: -137.239118 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: 5.355 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 0.900000 Total energy: -860.201445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.201445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.201445 (E_RNA) where: Base-Base interactions energy: -602.405 where: short stacking energy: -253.536 Base-Backbone interact. energy: -0.083 local terms energy: -257.714057 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -67.635 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 0.950000 Total energy: -838.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.609113 (E_RNA) where: Base-Base interactions energy: -578.583 where: short stacking energy: -252.729 Base-Backbone interact. energy: -0.498 local terms energy: -259.527682 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -56.083 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -74.840 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 1.000000 Total energy: -784.378198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.378198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.378198 (E_RNA) where: Base-Base interactions energy: -523.496 where: short stacking energy: -239.304 Base-Backbone interact. energy: -0.703 local terms energy: -260.178533 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -46.338 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -41.474 tors. eta vs tors. theta energy: -67.280 Dist. restrs. and SS energy: 0.000 (S_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: 475 Temperature: 1.050000 Total energy: -674.361395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.361395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.361395 (E_RNA) where: Base-Base interactions energy: -453.877 where: short stacking energy: -198.873 Base-Backbone interact. energy: 0.058 local terms energy: -220.542799 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -689.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.658182 (E_RNA) where: Base-Base interactions energy: -466.570 where: short stacking energy: -213.299 Base-Backbone interact. energy: -1.521 local terms energy: -221.567324 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -50.332 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -592.540122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.540122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.540122 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -180.255 Base-Backbone interact. energy: -0.298 local terms energy: -209.441599 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -47.639 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -621.970266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.970266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.970266 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -180.441 Base-Backbone interact. energy: -0.717 local terms energy: -216.127265 where: bonds (distance) C4'-P energy: -47.174 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -28.989 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -474.659915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.659915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.659915 (E_RNA) where: Base-Base interactions energy: -298.414 where: short stacking energy: -138.255 Base-Backbone interact. energy: 1.604 local terms energy: -177.850449 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -337.667965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.667965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.667965 (E_RNA) where: Base-Base interactions energy: -179.317 where: short stacking energy: -96.354 Base-Backbone interact. energy: 3.923 local terms energy: -162.274310 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -44.601 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -11.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -205.912418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.912418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.912418 (E_RNA) where: Base-Base interactions energy: -73.342 where: short stacking energy: -57.615 Base-Backbone interact. energy: -0.820 local terms energy: -131.750030 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -41.959 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 0.900000 Total energy: -854.949295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.949295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.949295 (E_RNA) where: Base-Base interactions energy: -612.264 where: short stacking energy: -250.585 Base-Backbone interact. energy: -1.121 local terms energy: -241.564383 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -46.467 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -69.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -847.742247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.742247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.742247 (E_RNA) where: Base-Base interactions energy: -582.817 where: short stacking energy: -240.356 Base-Backbone interact. energy: -0.827 local terms energy: -264.097691 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -48.956 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -81.428 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 1.000000 Total energy: -766.959097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.959097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.959097 (E_RNA) where: Base-Base interactions energy: -524.019 where: short stacking energy: -224.032 Base-Backbone interact. energy: 0.775 local terms energy: -243.715566 where: bonds (distance) C4'-P energy: -41.622 bonds (distance) P-C4' energy: -50.321 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -60.383 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 1.050000 Total energy: -701.100393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.100393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.100393 (E_RNA) where: Base-Base interactions energy: -481.021 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.158 local terms energy: -219.921181 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -40.976 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 0.000 (S_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: 476 Temperature: 1.100000 Total energy: -651.179300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.179300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.179300 (E_RNA) where: Base-Base interactions energy: -421.371 where: short stacking energy: -187.530 Base-Backbone interact. energy: -0.177 local terms energy: -229.632067 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -53.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -683.232191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.232191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.232191 (E_RNA) where: Base-Base interactions energy: -465.218 where: short stacking energy: -212.757 Base-Backbone interact. energy: -0.173 local terms energy: -217.841485 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -48.592 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -58.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -616.883198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.883198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883198 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -175.503 Base-Backbone interact. energy: -0.361 local terms energy: -185.036843 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -47.144 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -445.009683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.009683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.009683 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -139.969 Base-Backbone interact. energy: 2.325 local terms energy: -160.776922 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -346.384957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.384957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.384957 (E_RNA) where: Base-Base interactions energy: -175.580 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.612 local terms energy: -170.193755 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -196.864294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.864294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.864294 (E_RNA) where: Base-Base interactions energy: -70.244 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.755 local terms energy: -125.865367 where: bonds (distance) C4'-P energy: -38.096 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: 11.028 Dist. restrs. and SS energy: 0.000 (S_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: 477 Temperature: 0.900000 Total energy: -860.521809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.521809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.521809 (E_RNA) where: Base-Base interactions energy: -609.374 where: short stacking energy: -239.815 Base-Backbone interact. energy: -2.093 local terms energy: -249.055030 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -48.645 flat angles P-C4'-P energy: -34.011 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.000 (S_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: 477 Temperature: 0.950000 Total energy: -839.164949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.164949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.164949 (E_RNA) where: Base-Base interactions energy: -585.196 where: short stacking energy: -243.962 Base-Backbone interact. energy: -0.501 local terms energy: -253.467450 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -49.244 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -78.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -795.690206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.690206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.690206 (E_RNA) where: Base-Base interactions energy: -542.885 where: short stacking energy: -226.482 Base-Backbone interact. energy: -1.731 local terms energy: -251.073466 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -66.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -718.207738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.207738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.207738 (E_RNA) where: Base-Base interactions energy: -483.137 where: short stacking energy: -221.117 Base-Backbone interact. energy: -1.513 local terms energy: -233.558057 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -63.604 Dist. restrs. and SS energy: 0.000 (S_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: 477 Temperature: 1.100000 Total energy: -647.671290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.671290 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -180.225 Base-Backbone interact. energy: -0.279 local terms energy: -211.884938 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -707.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.837238 (E_RNA) where: Base-Base interactions energy: -480.266 where: short stacking energy: -216.698 Base-Backbone interact. energy: 1.446 local terms energy: -229.016868 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -57.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -603.673745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.673745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.673745 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -189.138 Base-Backbone interact. energy: -1.423 local terms energy: -164.707818 where: bonds (distance) C4'-P energy: -40.186 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -473.566172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.566172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.566172 (E_RNA) where: Base-Base interactions energy: -280.935 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.572 local terms energy: -192.058896 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -343.981334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.981334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.981334 (E_RNA) where: Base-Base interactions energy: -186.782 where: short stacking energy: -98.976 Base-Backbone interact. energy: -1.127 local terms energy: -156.071782 where: bonds (distance) C4'-P energy: -36.535 bonds (distance) P-C4' energy: -36.584 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -13.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -211.371980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.371980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.371980 (E_RNA) where: Base-Base interactions energy: -82.223 where: short stacking energy: -65.590 Base-Backbone interact. energy: -1.026 local terms energy: -128.122836 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: 5.869 Dist. restrs. and SS energy: 0.000 (S_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: 478 Temperature: 0.900000 Total energy: -859.498399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.498399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.498399 (E_RNA) where: Base-Base interactions energy: -598.851 where: short stacking energy: -253.938 Base-Backbone interact. energy: -0.964 local terms energy: -259.683936 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -76.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -832.332898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.332898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.332898 (E_RNA) where: Base-Base interactions energy: -579.526 where: short stacking energy: -243.206 Base-Backbone interact. energy: -1.506 local terms energy: -251.300762 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -52.091 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 0.000 (S_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: 478 Temperature: 1.000000 Total energy: -744.602174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.602174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.602174 (E_RNA) where: Base-Base interactions energy: -510.492 where: short stacking energy: -216.074 Base-Backbone interact. energy: -0.042 local terms energy: -234.068595 where: bonds (distance) C4'-P energy: -45.557 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -62.913 Dist. restrs. and SS energy: 0.000 (S_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: 478 Temperature: 1.050000 Total energy: -694.062791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.062791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.062791 (E_RNA) where: Base-Base interactions energy: -474.248 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.259 local terms energy: -219.555899 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -712.075194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.075194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.075194 (E_RNA) where: Base-Base interactions energy: -490.349 where: short stacking energy: -200.943 Base-Backbone interact. energy: -1.171 local terms energy: -220.555873 where: bonds (distance) C4'-P energy: -49.241 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -636.779622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.779622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.779622 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -194.205 Base-Backbone interact. energy: -0.973 local terms energy: -230.899168 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -65.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -618.565226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565226 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -192.627 Base-Backbone interact. energy: 0.346 local terms energy: -202.537846 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -467.475484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.475484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.475484 (E_RNA) where: Base-Base interactions energy: -288.030 where: short stacking energy: -127.625 Base-Backbone interact. energy: 0.235 local terms energy: -179.680847 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -347.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.751935 (E_RNA) where: Base-Base interactions energy: -214.954 where: short stacking energy: -120.706 Base-Backbone interact. energy: 1.931 local terms energy: -134.729425 where: bonds (distance) C4'-P energy: -34.785 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -208.253430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.253430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.253430 (E_RNA) where: Base-Base interactions energy: -62.969 where: short stacking energy: -54.568 Base-Backbone interact. energy: 1.289 local terms energy: -146.572470 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -53.624 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 0.900000 Total energy: -860.532272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.532272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.532272 (E_RNA) where: Base-Base interactions energy: -602.464 where: short stacking energy: -252.755 Base-Backbone interact. energy: -1.357 local terms energy: -256.711327 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -80.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -833.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.028538 (E_RNA) where: Base-Base interactions energy: -581.737 where: short stacking energy: -233.580 Base-Backbone interact. energy: -0.505 local terms energy: -250.786986 where: bonds (distance) C4'-P energy: -51.539 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 1.000000 Total energy: -786.642219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.642219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.642219 (E_RNA) where: Base-Base interactions energy: -534.260 where: short stacking energy: -225.380 Base-Backbone interact. energy: 0.687 local terms energy: -253.069243 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -63.365 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 1.050000 Total energy: -724.042022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.042022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.042022 (E_RNA) where: Base-Base interactions energy: -503.389 where: short stacking energy: -222.203 Base-Backbone interact. energy: -2.761 local terms energy: -217.892124 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -36.610 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -59.977 Dist. restrs. and SS energy: 0.000 (S_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: 479 Temperature: 1.100000 Total energy: -688.285371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.285371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.285371 (E_RNA) where: Base-Base interactions energy: -458.823 where: short stacking energy: -199.288 Base-Backbone interact. energy: -0.636 local terms energy: -228.826421 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -41.523 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -38.094 tors. eta vs tors. theta energy: -60.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -626.999451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.999451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.999451 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -192.492 Base-Backbone interact. energy: 0.824 local terms energy: -224.022207 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -42.406 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -52.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -637.566337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.566337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.566337 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -201.797 Base-Backbone interact. energy: 2.007 local terms energy: -214.159380 where: bonds (distance) C4'-P energy: -32.906 bonds (distance) P-C4' energy: -53.808 flat angles C4'-P-C4' energy: -51.814 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -428.402246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.402246 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -99.728 Base-Backbone interact. energy: -0.069 local terms energy: -169.604274 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -318.128980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128980 (E_RNA) where: Base-Base interactions energy: -173.182 where: short stacking energy: -98.312 Base-Backbone interact. energy: 2.376 local terms energy: -147.322732 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -199.593579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.593579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593579 (E_RNA) where: Base-Base interactions energy: -73.176 where: short stacking energy: -65.346 Base-Backbone interact. energy: 0.057 local terms energy: -126.474486 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -29.787 tors. eta vs tors. theta energy: 2.364 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 0.900000 Total energy: -854.966618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.966618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.966618 (E_RNA) where: Base-Base interactions energy: -594.703 where: short stacking energy: -242.142 Base-Backbone interact. energy: -2.426 local terms energy: -257.838493 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -46.012 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -76.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -843.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.024707 (E_RNA) where: Base-Base interactions energy: -590.657 where: short stacking energy: -240.470 Base-Backbone interact. energy: -0.488 local terms energy: -251.879872 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -43.921 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -795.070275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.070275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.070275 (E_RNA) where: Base-Base interactions energy: -551.176 where: short stacking energy: -241.587 Base-Backbone interact. energy: -1.251 local terms energy: -242.642707 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -53.587 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -69.227 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 1.050000 Total energy: -722.484764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.484764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.484764 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -203.536 Base-Backbone interact. energy: -1.370 local terms energy: -243.347083 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -48.305 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -63.168 Dist. restrs. and SS energy: 0.000 (S_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: 480 Temperature: 1.100000 Total energy: -718.978876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.978876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.978876 (E_RNA) where: Base-Base interactions energy: -483.183 where: short stacking energy: -206.738 Base-Backbone interact. energy: -0.478 local terms energy: -235.317418 where: bonds (distance) C4'-P energy: -49.758 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -46.554 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -629.308840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.308840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.308840 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -203.332 Base-Backbone interact. energy: -1.032 local terms energy: -213.116686 where: bonds (distance) C4'-P energy: -38.627 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -615.255173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.255173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.255173 (E_RNA) where: Base-Base interactions energy: -409.764 where: short stacking energy: -172.017 Base-Backbone interact. energy: 0.310 local terms energy: -205.800827 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -430.685140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.685140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.685140 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -123.562 Base-Backbone interact. energy: -1.516 local terms energy: -186.814781 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -49.692 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -16.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -301.392186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.392186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.392186 (E_RNA) where: Base-Base interactions energy: -161.090 where: short stacking energy: -84.622 Base-Backbone interact. energy: -1.539 local terms energy: -138.762952 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -207.971590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.971590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.971590 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -54.126 Base-Backbone interact. energy: 0.826 local terms energy: -145.047688 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: 5.385 Dist. restrs. and SS energy: 0.000 (S_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: 481 Temperature: 0.900000 Total energy: -863.402318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.402318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.402318 (E_RNA) where: Base-Base interactions energy: -599.923 where: short stacking energy: -254.713 Base-Backbone interact. energy: -0.908 local terms energy: -262.571675 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -53.775 flat angles C4'-P-C4' energy: -54.988 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -74.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -854.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.813615 (E_RNA) where: Base-Base interactions energy: -589.167 where: short stacking energy: -253.067 Base-Backbone interact. energy: 0.783 local terms energy: -266.429428 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -52.277 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -70.689 Dist. restrs. and SS energy: 0.000 (S_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: 481 Temperature: 1.000000 Total energy: -776.352793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.352793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.352793 (E_RNA) where: Base-Base interactions energy: -521.770 where: short stacking energy: -209.485 Base-Backbone interact. energy: -1.177 local terms energy: -253.405903 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -733.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.610557 (E_RNA) where: Base-Base interactions energy: -501.505 where: short stacking energy: -219.998 Base-Backbone interact. energy: 2.190 local terms energy: -234.295013 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -61.569 Dist. restrs. and SS energy: 0.000 (S_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: 481 Temperature: 1.100000 Total energy: -724.561122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.561122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.561122 (E_RNA) where: Base-Base interactions energy: -503.856 where: short stacking energy: -219.699 Base-Backbone interact. energy: -3.493 local terms energy: -217.212292 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -38.411 flat angles C4'-P-C4' energy: -47.709 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -57.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -666.528345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.528345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.528345 (E_RNA) where: Base-Base interactions energy: -448.862 where: short stacking energy: -193.050 Base-Backbone interact. energy: -0.438 local terms energy: -217.228178 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_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: 481 Temperature: 1.200000 Total energy: -599.381961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.381961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381961 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -177.603 Base-Backbone interact. energy: -0.431 local terms energy: -203.799779 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -54.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -418.153741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.153741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.153741 (E_RNA) where: Base-Base interactions energy: -257.827 where: short stacking energy: -139.296 Base-Backbone interact. energy: 5.921 local terms energy: -166.247371 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -299.156100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.156100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.156100 (E_RNA) where: Base-Base interactions energy: -166.041 where: short stacking energy: -83.100 Base-Backbone interact. energy: 0.393 local terms energy: -133.508566 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -225.295481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.295481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.295481 (E_RNA) where: Base-Base interactions energy: -85.131 where: short stacking energy: -51.330 Base-Backbone interact. energy: 1.073 local terms energy: -141.237387 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -34.591 tors. eta vs tors. theta energy: 4.304 Dist. restrs. and SS energy: 0.000 (S_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: 482 Temperature: 0.900000 Total energy: -865.390605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.390605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.390605 (E_RNA) where: Base-Base interactions energy: -603.177 where: short stacking energy: -262.428 Base-Backbone interact. energy: -0.427 local terms energy: -261.786363 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -78.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -846.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.411817 (E_RNA) where: Base-Base interactions energy: -601.841 where: short stacking energy: -249.074 Base-Backbone interact. energy: 0.384 local terms energy: -244.954742 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 0.000 (S_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: 482 Temperature: 1.000000 Total energy: -758.486866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.486866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.486866 (E_RNA) where: Base-Base interactions energy: -512.953 where: short stacking energy: -236.224 Base-Backbone interact. energy: -0.029 local terms energy: -245.505756 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -35.722 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.000 (S_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: 482 Temperature: 1.050000 Total energy: -742.272051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.272051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.272051 (E_RNA) where: Base-Base interactions energy: -510.044 where: short stacking energy: -229.864 Base-Backbone interact. energy: 2.793 local terms energy: -235.020712 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -46.861 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.000 (S_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: -684.400171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.400171 (E_RNA) where: Base-Base interactions energy: -466.623 where: short stacking energy: -201.326 Base-Backbone interact. energy: -0.722 local terms energy: -217.055922 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -52.596 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.000 (S_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: 482 Temperature: 1.150000 Total energy: -634.392761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.392761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392761 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -174.941 Base-Backbone interact. energy: -0.184 local terms energy: -206.237030 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_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: 482 Temperature: 1.200000 Total energy: -555.101324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.101324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.101324 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.418 local terms energy: -195.302791 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -37.324 flat angles C4'-P-C4' energy: -54.678 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -422.571971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.571971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.571971 (E_RNA) where: Base-Base interactions energy: -245.784 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.247 local terms energy: -176.541352 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -51.320 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -308.357623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.357623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.357623 (E_RNA) where: Base-Base interactions energy: -164.706 where: short stacking energy: -95.255 Base-Backbone interact. energy: 1.512 local terms energy: -145.163738 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -208.726542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.726542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.726542 (E_RNA) where: Base-Base interactions energy: -81.255 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.386 local terms energy: -127.085114 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: 2.972 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 0.900000 Total energy: -838.369644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.369644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.369644 (E_RNA) where: Base-Base interactions energy: -573.878 where: short stacking energy: -250.717 Base-Backbone interact. energy: 0.061 local terms energy: -264.552073 where: bonds (distance) C4'-P energy: -47.359 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -57.624 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -844.167452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.167452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.167452 (E_RNA) where: Base-Base interactions energy: -582.668 where: short stacking energy: -252.728 Base-Backbone interact. energy: 0.279 local terms energy: -261.778910 where: bonds (distance) C4'-P energy: -51.488 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -32.034 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -753.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.093894 (E_RNA) where: Base-Base interactions energy: -513.260 where: short stacking energy: -236.953 Base-Backbone interact. energy: -2.445 local terms energy: -237.388271 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -64.104 Dist. restrs. and SS energy: 0.000 (S_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: 483 Temperature: 1.050000 Total energy: -738.220108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.220108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.220108 (E_RNA) where: Base-Base interactions energy: -517.917 where: short stacking energy: -204.505 Base-Backbone interact. energy: -0.864 local terms energy: -219.439700 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -59.574 Dist. restrs. and SS energy: 0.000 (S_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: -653.563293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.563293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.563293 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -176.808 Base-Backbone interact. energy: 0.288 local terms energy: -213.721995 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -31.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -605.224467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.224467 (E_RNA) where: Base-Base interactions energy: -402.417 where: short stacking energy: -190.463 Base-Backbone interact. energy: -0.991 local terms energy: -201.816352 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -55.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -622.906715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.906715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.906715 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -182.903 Base-Backbone interact. energy: 4.006 local terms energy: -186.202069 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -40.519 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -416.182361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.182361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.182361 (E_RNA) where: Base-Base interactions energy: -249.109 where: short stacking energy: -121.814 Base-Backbone interact. energy: -0.390 local terms energy: -166.683033 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -49.704 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -314.723377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.723377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.723377 (E_RNA) where: Base-Base interactions energy: -173.884 where: short stacking energy: -70.933 Base-Backbone interact. energy: -1.021 local terms energy: -139.818714 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -40.452 flat angles C4'-P-C4' energy: -41.178 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -228.202726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.202726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.202726 (E_RNA) where: Base-Base interactions energy: -87.467 where: short stacking energy: -82.196 Base-Backbone interact. energy: -0.502 local terms energy: -140.233253 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -7.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -861.148172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.148172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.148172 (E_RNA) where: Base-Base interactions energy: -611.787 where: short stacking energy: -258.288 Base-Backbone interact. energy: 0.899 local terms energy: -250.259505 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -71.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -842.993482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.993482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.993482 (E_RNA) where: Base-Base interactions energy: -579.642 where: short stacking energy: -243.801 Base-Backbone interact. energy: -1.156 local terms energy: -262.195433 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -42.449 tors. eta vs tors. theta energy: -74.377 Dist. restrs. and SS energy: 0.000 (S_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: 484 Temperature: 1.000000 Total energy: -746.703480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.703480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.703480 (E_RNA) where: Base-Base interactions energy: -498.787 where: short stacking energy: -227.888 Base-Backbone interact. energy: -1.130 local terms energy: -246.786078 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -37.981 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -722.913278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.913278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.913278 (E_RNA) where: Base-Base interactions energy: -483.741 where: short stacking energy: -213.532 Base-Backbone interact. energy: -0.526 local terms energy: -238.646652 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -52.956 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -52.594 Dist. restrs. and SS energy: 0.000 (S_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: -677.972745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.972745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.972745 (E_RNA) where: Base-Base interactions energy: -456.347 where: short stacking energy: -192.333 Base-Backbone interact. energy: -0.923 local terms energy: -220.702775 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -46.366 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -564.451404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451404 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.878 local terms energy: -196.547778 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -635.257477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.257477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.257477 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -184.651 Base-Backbone interact. energy: -0.757 local terms energy: -189.219776 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -46.874 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -426.653276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.653276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.653276 (E_RNA) where: Base-Base interactions energy: -252.995 where: short stacking energy: -130.148 Base-Backbone interact. energy: -0.285 local terms energy: -173.373216 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -238.208752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.208752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.208752 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.943 local terms energy: -138.522258 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -4.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -295.858142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.858142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.858142 (E_RNA) where: Base-Base interactions energy: -158.705 where: short stacking energy: -86.458 Base-Backbone interact. energy: 1.423 local terms energy: -138.576034 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -40.196 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -865.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.124435 (E_RNA) where: Base-Base interactions energy: -605.942 where: short stacking energy: -248.900 Base-Backbone interact. energy: -0.828 local terms energy: -258.354923 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -854.858095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.858095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.858095 (E_RNA) where: Base-Base interactions energy: -590.372 where: short stacking energy: -260.372 Base-Backbone interact. energy: -2.590 local terms energy: -261.896006 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -53.853 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -78.896 Dist. restrs. and SS energy: 0.000 (S_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: 485 Temperature: 1.000000 Total energy: -755.469545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.469545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.469545 (E_RNA) where: Base-Base interactions energy: -506.990 where: short stacking energy: -225.668 Base-Backbone interact. energy: -0.356 local terms energy: -248.123373 where: bonds (distance) C4'-P energy: -47.768 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.000 (S_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: 485 Temperature: 1.050000 Total energy: -705.510445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.510445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.510445 (E_RNA) where: Base-Base interactions energy: -482.458 where: short stacking energy: -224.626 Base-Backbone interact. energy: -1.243 local terms energy: -221.809640 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -58.294 Dist. restrs. and SS energy: 0.000 (S_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: -672.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.511609 (E_RNA) where: Base-Base interactions energy: -464.253 where: short stacking energy: -188.167 Base-Backbone interact. energy: -1.750 local terms energy: -206.509196 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -627.483610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.483610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.483610 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -179.794 Base-Backbone interact. energy: -0.762 local terms energy: -201.543526 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -42.082 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -534.405542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.405542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.405542 (E_RNA) where: Base-Base interactions energy: -346.134 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.580 local terms energy: -187.690851 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -399.360296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.360296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.360296 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -120.102 Base-Backbone interact. energy: 1.730 local terms energy: -160.097515 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -21.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -233.828639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.828639 (E_RNA) where: Base-Base interactions energy: -97.956 where: short stacking energy: -62.631 Base-Backbone interact. energy: -1.203 local terms energy: -134.669186 where: bonds (distance) C4'-P energy: -36.625 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: 2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -272.193137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193137 (E_RNA) where: Base-Base interactions energy: -143.677 where: short stacking energy: -90.733 Base-Backbone interact. energy: 3.138 local terms energy: -131.654153 where: bonds (distance) C4'-P energy: -36.365 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -856.601640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.601640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.601640 (E_RNA) where: Base-Base interactions energy: -614.008 where: short stacking energy: -266.361 Base-Backbone interact. energy: -0.275 local terms energy: -242.318874 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -52.318 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 0.950000 Total energy: -849.703638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.703638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.703638 (E_RNA) where: Base-Base interactions energy: -579.219 where: short stacking energy: -238.925 Base-Backbone interact. energy: -1.808 local terms energy: -268.676301 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -51.963 flat angles C4'-P-C4' energy: -55.214 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -80.757 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.000000 Total energy: -745.853239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.853239 (E_RNA) where: Base-Base interactions energy: -501.169 where: short stacking energy: -225.761 Base-Backbone interact. energy: 0.448 local terms energy: -245.133148 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -47.944 flat angles C4'-P-C4' energy: -55.899 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -64.032 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.050000 Total energy: -729.572974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.572974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.572974 (E_RNA) where: Base-Base interactions energy: -500.308 where: short stacking energy: -230.136 Base-Backbone interact. energy: -0.390 local terms energy: -228.875319 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -42.153 flat angles C4'-P-C4' energy: -47.431 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.000 (S_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: -669.329765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.329765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.329765 (E_RNA) where: Base-Base interactions energy: -452.098 where: short stacking energy: -204.155 Base-Backbone interact. energy: 1.033 local terms energy: -218.264920 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -53.591 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.150000 Total energy: -623.361377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.361377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361377 (E_RNA) where: Base-Base interactions energy: -413.701 where: short stacking energy: -185.625 Base-Backbone interact. energy: -0.482 local terms energy: -209.178211 where: bonds (distance) C4'-P energy: -39.233 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_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: 486 Temperature: 1.200000 Total energy: -557.824489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.824489 (E_RNA) where: Base-Base interactions energy: -352.585 where: short stacking energy: -176.596 Base-Backbone interact. energy: -1.878 local terms energy: -203.361481 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -45.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -445.562466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.562466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.562466 (E_RNA) where: Base-Base interactions energy: -267.225 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.579 local terms energy: -177.757869 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -39.644 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -309.874333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.874333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.874333 (E_RNA) where: Base-Base interactions energy: -151.120 where: short stacking energy: -86.072 Base-Backbone interact. energy: 0.333 local terms energy: -159.087874 where: bonds (distance) C4'-P energy: -45.804 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -221.220094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.220094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220094 (E_RNA) where: Base-Base interactions energy: -76.747 where: short stacking energy: -55.286 Base-Backbone interact. energy: 2.169 local terms energy: -146.642119 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -45.781 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -856.752000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.752000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.752000 (E_RNA) where: Base-Base interactions energy: -587.360 where: short stacking energy: -233.756 Base-Backbone interact. energy: -0.401 local terms energy: -268.990973 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -53.279 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -841.125760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.125760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.125760 (E_RNA) where: Base-Base interactions energy: -572.250 where: short stacking energy: -245.283 Base-Backbone interact. energy: -0.597 local terms energy: -268.278418 where: bonds (distance) C4'-P energy: -52.994 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -76.657 Dist. restrs. and SS energy: 0.000 (S_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: 487 Temperature: 1.000000 Total energy: -719.316084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.316084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.316084 (E_RNA) where: Base-Base interactions energy: -490.974 where: short stacking energy: -205.475 Base-Backbone interact. energy: -1.386 local terms energy: -226.955508 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -52.925 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -54.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -683.277282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.277282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.277282 (E_RNA) where: Base-Base interactions energy: -462.366 where: short stacking energy: -198.260 Base-Backbone interact. energy: -0.380 local terms energy: -220.531410 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -692.398802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.398802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.398802 (E_RNA) where: Base-Base interactions energy: -467.057 where: short stacking energy: -213.652 Base-Backbone interact. energy: -1.112 local terms energy: -224.229554 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -58.095 Dist. restrs. and SS energy: 0.000 (S_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: 487 Temperature: 1.150000 Total energy: -622.646508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.646508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.646508 (E_RNA) where: Base-Base interactions energy: -433.959 where: short stacking energy: -192.473 Base-Backbone interact. energy: 1.356 local terms energy: -190.043088 where: bonds (distance) C4'-P energy: -38.757 bonds (distance) P-C4' energy: -37.801 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -545.778136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.778136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.778136 (E_RNA) where: Base-Base interactions energy: -358.230 where: short stacking energy: -166.798 Base-Backbone interact. energy: -0.820 local terms energy: -186.728411 where: bonds (distance) C4'-P energy: -39.023 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -434.274311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.274311 (E_RNA) where: Base-Base interactions energy: -277.959 where: short stacking energy: -136.202 Base-Backbone interact. energy: 1.104 local terms energy: -157.419363 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -37.969 flat angles C4'-P-C4' energy: -39.358 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -313.158529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.158529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.158529 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -91.947 Base-Backbone interact. energy: 2.187 local terms energy: -148.270399 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -40.763 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -13.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -234.938713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.938713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.938713 (E_RNA) where: Base-Base interactions energy: -85.101 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.639 local terms energy: -149.198925 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -36.721 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -13.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -859.508282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.508282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.508282 (E_RNA) where: Base-Base interactions energy: -595.782 where: short stacking energy: -248.445 Base-Backbone interact. energy: 0.097 local terms energy: -263.823268 where: bonds (distance) C4'-P energy: -53.772 bonds (distance) P-C4' energy: -45.940 flat angles C4'-P-C4' energy: -52.066 flat angles P-C4'-P energy: -35.898 tors. eta vs tors. theta energy: -76.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -840.862045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.862045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.862045 (E_RNA) where: Base-Base interactions energy: -581.465 where: short stacking energy: -233.917 Base-Backbone interact. energy: 0.359 local terms energy: -259.756587 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -53.679 flat angles P-C4'-P energy: -35.128 tors. eta vs tors. theta energy: -72.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -744.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.639312 (E_RNA) where: Base-Base interactions energy: -515.963 where: short stacking energy: -207.591 Base-Backbone interact. energy: 1.317 local terms energy: -229.993545 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -50.698 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -56.304 Dist. restrs. and SS energy: 0.000 (S_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: 488 Temperature: 1.050000 Total energy: -697.163671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.163671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.163671 (E_RNA) where: Base-Base interactions energy: -467.691 where: short stacking energy: -222.096 Base-Backbone interact. energy: 0.671 local terms energy: -230.143643 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -61.815 Dist. restrs. and SS energy: 0.000 (S_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: 488 Temperature: 1.100000 Total energy: -752.243407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.243407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.243407 (E_RNA) where: Base-Base interactions energy: -504.735 where: short stacking energy: -233.297 Base-Backbone interact. energy: -0.594 local terms energy: -246.913657 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.000 (S_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: 488 Temperature: 1.150000 Total energy: -624.097462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.097462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.097462 (E_RNA) where: Base-Base interactions energy: -407.456 where: short stacking energy: -179.416 Base-Backbone interact. energy: -1.171 local terms energy: -215.469796 where: bonds (distance) C4'-P energy: -39.546 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -55.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -563.770599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.770599 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -178.212 Base-Backbone interact. energy: 0.272 local terms energy: -189.345199 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -37.832 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -424.985001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.985001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.985001 (E_RNA) where: Base-Base interactions energy: -238.226 where: short stacking energy: -119.567 Base-Backbone interact. energy: 0.432 local terms energy: -187.190741 where: bonds (distance) C4'-P energy: -41.072 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -319.884891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.884891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.884891 (E_RNA) where: Base-Base interactions energy: -171.446 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.644 local terms energy: -147.793939 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -47.803 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -225.057365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.057365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.057365 (E_RNA) where: Base-Base interactions energy: -74.032 where: short stacking energy: -65.238 Base-Backbone interact. energy: -0.919 local terms energy: -150.106617 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: 0.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -854.401465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.401465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.401465 (E_RNA) where: Base-Base interactions energy: -590.464 where: short stacking energy: -256.892 Base-Backbone interact. energy: 0.765 local terms energy: -264.701872 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -73.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -841.166984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.166984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.166984 (E_RNA) where: Base-Base interactions energy: -589.627 where: short stacking energy: -248.946 Base-Backbone interact. energy: -0.039 local terms energy: -251.501190 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -75.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -752.895367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.895367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.895367 (E_RNA) where: Base-Base interactions energy: -511.839 where: short stacking energy: -221.843 Base-Backbone interact. energy: -0.496 local terms energy: -240.560432 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -49.451 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -46.251 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_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: 489 Temperature: 1.050000 Total energy: -702.065348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.065348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.065348 (E_RNA) where: Base-Base interactions energy: -472.136 where: short stacking energy: -219.165 Base-Backbone interact. energy: 0.905 local terms energy: -230.834476 where: bonds (distance) C4'-P energy: -43.569 bonds (distance) P-C4' energy: -44.056 flat angles C4'-P-C4' energy: -53.163 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -59.774 Dist. restrs. and SS energy: 0.000 (S_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: 489 Temperature: 1.100000 Total energy: -711.276480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.276480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.276480 (E_RNA) where: Base-Base interactions energy: -490.668 where: short stacking energy: -200.955 Base-Backbone interact. energy: 0.057 local terms energy: -220.665280 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -58.745 Dist. restrs. and SS energy: 0.000 (S_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: 489 Temperature: 1.150000 Total energy: -614.736239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.736239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.736239 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -196.135 Base-Backbone interact. energy: -0.973 local terms energy: -191.717508 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -37.867 flat angles C4'-P-C4' energy: -36.478 flat angles P-C4'-P energy: -30.804 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -565.854343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.854343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.854343 (E_RNA) where: Base-Base interactions energy: -392.617 where: short stacking energy: -185.381 Base-Backbone interact. energy: -1.504 local terms energy: -171.733115 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -359.156554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.156554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.156554 (E_RNA) where: Base-Base interactions energy: -191.173 where: short stacking energy: -101.714 Base-Backbone interact. energy: -1.392 local terms energy: -166.592133 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -44.632 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -411.030806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.030806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.030806 (E_RNA) where: Base-Base interactions energy: -236.416 where: short stacking energy: -116.323 Base-Backbone interact. energy: -0.514 local terms energy: -174.100245 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -38.415 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -221.348353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.348353 (E_RNA) where: Base-Base interactions energy: -83.830 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.995 local terms energy: -136.522960 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: 3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -856.389260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.389260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.389260 (E_RNA) where: Base-Base interactions energy: -596.946 where: short stacking energy: -257.939 Base-Backbone interact. energy: 0.006 local terms energy: -259.448972 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -56.174 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -78.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -868.031161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.031161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.031161 (E_RNA) where: Base-Base interactions energy: -594.057 where: short stacking energy: -259.679 Base-Backbone interact. energy: -0.684 local terms energy: -273.289739 where: bonds (distance) C4'-P energy: -50.176 bonds (distance) P-C4' energy: -47.869 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 0.000 (S_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: 490 Temperature: 1.000000 Total energy: -747.338117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.338117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.338117 (E_RNA) where: Base-Base interactions energy: -519.263 where: short stacking energy: -216.224 Base-Backbone interact. energy: 0.563 local terms energy: -228.638460 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -54.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -710.056431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.056431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.056431 (E_RNA) where: Base-Base interactions energy: -477.953 where: short stacking energy: -214.763 Base-Backbone interact. energy: 0.066 local terms energy: -232.169783 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -36.639 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -54.953 Dist. restrs. and SS energy: 0.000 (S_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: 490 Temperature: 1.100000 Total energy: -716.229942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.229942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.229942 (E_RNA) where: Base-Base interactions energy: -485.058 where: short stacking energy: -210.206 Base-Backbone interact. energy: 0.437 local terms energy: -231.608166 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -41.124 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -54.793 Dist. restrs. and SS energy: 0.000 (S_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: 490 Temperature: 1.150000 Total energy: -630.431817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.431817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.431817 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -170.468 Base-Backbone interact. energy: -0.960 local terms energy: -198.653879 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_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: 490 Temperature: 1.200000 Total energy: -544.281142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.281142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281142 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -149.186 Base-Backbone interact. energy: -1.465 local terms energy: -191.394848 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -34.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. 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: -361.838932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.838932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.838932 (E_RNA) where: Base-Base interactions energy: -209.344 where: short stacking energy: -118.043 Base-Backbone interact. energy: 1.476 local terms energy: -153.970600 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -394.567014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.567014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567014 (E_RNA) where: Base-Base interactions energy: -231.217 where: short stacking energy: -121.271 Base-Backbone interact. energy: 1.709 local terms energy: -165.059728 where: bonds (distance) C4'-P energy: -35.861 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -29.334 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -211.023161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.023161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.023161 (E_RNA) where: Base-Base interactions energy: -82.921 where: short stacking energy: -56.679 Base-Backbone interact. energy: -0.545 local terms energy: -127.557159 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: 2.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -859.038210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.038210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.038210 (E_RNA) where: Base-Base interactions energy: -589.980 where: short stacking energy: -252.792 Base-Backbone interact. energy: -1.345 local terms energy: -267.713264 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -77.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -852.560459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.560459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.560459 (E_RNA) where: Base-Base interactions energy: -592.015 where: short stacking energy: -245.051 Base-Backbone interact. energy: -0.325 local terms energy: -260.220787 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -54.064 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -70.688 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.000000 Total energy: -763.826394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.826394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.826394 (E_RNA) where: Base-Base interactions energy: -512.587 where: short stacking energy: -213.465 Base-Backbone interact. energy: -0.440 local terms energy: -250.800101 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -36.384 tors. eta vs tors. theta energy: -61.349 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.050000 Total energy: -708.327222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.327222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.327222 (E_RNA) where: Base-Base interactions energy: -477.246 where: short stacking energy: -209.063 Base-Backbone interact. energy: 0.314 local terms energy: -231.395300 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -57.105 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.100000 Total energy: -695.599336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.599336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.599336 (E_RNA) where: Base-Base interactions energy: -486.685 where: short stacking energy: -215.153 Base-Backbone interact. energy: -1.247 local terms energy: -207.667381 where: bonds (distance) C4'-P energy: -50.149 bonds (distance) P-C4' energy: -37.705 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -54.716 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.150000 Total energy: -610.585411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585411 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.398 local terms energy: -204.066224 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 0.000 (S_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: 491 Temperature: 1.200000 Total energy: -585.653794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.653794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.653794 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -178.969 Base-Backbone interact. energy: -0.184 local terms energy: -207.981641 where: bonds (distance) C4'-P energy: -39.993 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -49.163 flat angles P-C4'-P energy: -33.011 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -448.695786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.695786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.695786 (E_RNA) where: Base-Base interactions energy: -270.620 where: short stacking energy: -134.873 Base-Backbone interact. energy: 0.435 local terms energy: -178.510723 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -380.625754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625754 (E_RNA) where: Base-Base interactions energy: -203.470 where: short stacking energy: -111.684 Base-Backbone interact. energy: 0.141 local terms energy: -177.296841 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -205.948259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.948259 (E_RNA) where: Base-Base interactions energy: -73.618 where: short stacking energy: -63.821 Base-Backbone interact. energy: 1.400 local terms energy: -133.730905 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -34.709 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -856.323712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.323712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.323712 (E_RNA) where: Base-Base interactions energy: -590.426 where: short stacking energy: -256.605 Base-Backbone interact. energy: -1.201 local terms energy: -264.696756 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -54.307 flat angles P-C4'-P energy: -39.633 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -849.563454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.563454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.563454 (E_RNA) where: Base-Base interactions energy: -598.133 where: short stacking energy: -263.660 Base-Backbone interact. energy: -1.326 local terms energy: -250.104175 where: bonds (distance) C4'-P energy: -39.942 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -36.197 tors. eta vs tors. theta energy: -78.833 Dist. restrs. and SS energy: 0.000 (S_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: 492 Temperature: 1.000000 Total energy: -770.439682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.439682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.439682 (E_RNA) where: Base-Base interactions energy: -520.439 where: short stacking energy: -235.432 Base-Backbone interact. energy: -3.036 local terms energy: -246.964126 where: bonds (distance) C4'-P energy: -48.628 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -65.373 Dist. restrs. and SS energy: 0.000 (S_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: 492 Temperature: 1.050000 Total energy: -684.206489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.206489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.206489 (E_RNA) where: Base-Base interactions energy: -463.987 where: short stacking energy: -204.142 Base-Backbone interact. energy: -1.929 local terms energy: -218.289811 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -708.552952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.552952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.552952 (E_RNA) where: Base-Base interactions energy: -482.171 where: short stacking energy: -206.327 Base-Backbone interact. energy: -2.170 local terms energy: -224.211653 where: bonds (distance) C4'-P energy: -32.923 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -39.629 tors. eta vs tors. theta energy: -55.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -621.769664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.769664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.769664 (E_RNA) where: Base-Base interactions energy: -404.266 where: short stacking energy: -178.960 Base-Backbone interact. energy: -1.501 local terms energy: -216.002200 where: bonds (distance) C4'-P energy: -53.679 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -574.056212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056212 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -178.737 Base-Backbone interact. energy: 0.718 local terms energy: -199.851561 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -418.870492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.870492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.870492 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.909 local terms energy: -163.311497 where: bonds (distance) C4'-P energy: -36.157 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -20.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -224.650031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.650031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650031 (E_RNA) where: Base-Base interactions energy: -94.566 where: short stacking energy: -75.466 Base-Backbone interact. energy: 6.888 local terms energy: -136.971864 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: 8.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -322.058967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.058967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.058967 (E_RNA) where: Base-Base interactions energy: -178.793 where: short stacking energy: -105.749 Base-Backbone interact. energy: -1.092 local terms energy: -142.174354 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -856.065773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.065773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.065773 (E_RNA) where: Base-Base interactions energy: -603.575 where: short stacking energy: -250.017 Base-Backbone interact. energy: 0.444 local terms energy: -252.934129 where: bonds (distance) C4'-P energy: -50.125 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -51.721 flat angles P-C4'-P energy: -40.544 tors. eta vs tors. theta energy: -77.892 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 0.950000 Total energy: -836.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.067553 (E_RNA) where: Base-Base interactions energy: -577.887 where: short stacking energy: -246.604 Base-Backbone interact. energy: -1.562 local terms energy: -256.618684 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -56.054 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -66.704 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 1.000000 Total energy: -758.479930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.479930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.479930 (E_RNA) where: Base-Base interactions energy: -512.814 where: short stacking energy: -239.646 Base-Backbone interact. energy: -0.754 local terms energy: -244.912716 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -47.543 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -65.864 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 1.050000 Total energy: -697.007906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.007906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.007906 (E_RNA) where: Base-Base interactions energy: -479.473 where: short stacking energy: -229.372 Base-Backbone interact. energy: -1.092 local terms energy: -216.442894 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -36.540 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -38.533 tors. eta vs tors. theta energy: -59.284 Dist. restrs. and SS energy: 0.000 (S_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: 493 Temperature: 1.100000 Total energy: -704.529485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.529485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.529485 (E_RNA) where: Base-Base interactions energy: -487.180 where: short stacking energy: -210.157 Base-Backbone interact. energy: -1.863 local terms energy: -215.485948 where: bonds (distance) C4'-P energy: -41.587 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -59.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -622.853098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.853098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.853098 (E_RNA) where: Base-Base interactions energy: -423.377 where: short stacking energy: -190.424 Base-Backbone interact. energy: 1.723 local terms energy: -201.199299 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -54.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -568.838224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.838224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.838224 (E_RNA) where: Base-Base interactions energy: -370.879 where: short stacking energy: -172.339 Base-Backbone interact. energy: 0.821 local terms energy: -198.780155 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -37.977 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -417.911325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.911325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.911325 (E_RNA) where: Base-Base interactions energy: -252.202 where: short stacking energy: -143.623 Base-Backbone interact. energy: -2.243 local terms energy: -163.466667 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -253.872274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.872274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.872274 (E_RNA) where: Base-Base interactions energy: -122.935 where: short stacking energy: -60.284 Base-Backbone interact. energy: 2.746 local terms energy: -133.682941 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: 9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -293.805664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.805664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.805664 (E_RNA) where: Base-Base interactions energy: -150.605 where: short stacking energy: -60.003 Base-Backbone interact. energy: 0.874 local terms energy: -144.075441 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)